0s autopkgtest [09:27:25]: starting date and time: 2024-11-13 09:27:25+0000 0s autopkgtest [09:27:25]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [09:27:25]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.s2yeanvy/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:python3-defaults,src:python3-stdlib-extensions --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=python3-defaults/3.12.7-1 python3-stdlib-extensions/3.12.7-1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-arm64-45.secgroup --name adt-plucky-arm64-pycifrw-20241113-092725-juju-7f2275-prod-proposed-migration-environment-15-95fda5d9-7c44-480d-8f1d-e438ba05bd40 --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/ 91s autopkgtest [09:28:56]: testbed dpkg architecture: arm64 92s autopkgtest [09:28:57]: testbed apt version: 2.9.8 92s autopkgtest [09:28:57]: @@@@@@@@@@@@@@@@@@@@ test bed setup 92s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 93s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [76.4 kB] 93s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [849 kB] 93s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.3 kB] 93s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 93s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 Packages [104 kB] 93s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/restricted arm64 Packages [50.3 kB] 93s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/universe arm64 Packages [601 kB] 93s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse arm64 Packages [17.1 kB] 93s Fetched 1793 kB in 1s (2068 kB/s) 93s Reading package lists... 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 97s Calculating upgrade... 97s The following NEW packages will be installed: 97s python3.13-gdbm 97s The following packages will be upgraded: 97s libpython3-stdlib python3 python3-gdbm python3-minimal 97s 4 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 97s Need to get 101 kB of archives. 97s After this operation, 141 kB of additional disk space will be used. 97s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-minimal arm64 3.12.7-1 [27.4 kB] 98s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3 arm64 3.12.7-1 [24.0 kB] 98s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libpython3-stdlib arm64 3.12.7-1 [10.0 kB] 98s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.13-gdbm arm64 3.13.0-2 [30.7 kB] 98s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-gdbm arm64 3.12.7-1 [8642 B] 98s Fetched 101 kB in 0s (264 kB/s) 99s (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 ... 79924 files and directories currently installed.) 99s Preparing to unpack .../python3-minimal_3.12.7-1_arm64.deb ... 99s Unpacking python3-minimal (3.12.7-1) over (3.12.6-0ubuntu1) ... 99s Setting up python3-minimal (3.12.7-1) ... 99s (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 ... 79924 files and directories currently installed.) 99s Preparing to unpack .../python3_3.12.7-1_arm64.deb ... 99s Unpacking python3 (3.12.7-1) over (3.12.6-0ubuntu1) ... 99s Preparing to unpack .../libpython3-stdlib_3.12.7-1_arm64.deb ... 99s Unpacking libpython3-stdlib:arm64 (3.12.7-1) over (3.12.6-0ubuntu1) ... 99s Selecting previously unselected package python3.13-gdbm. 99s Preparing to unpack .../python3.13-gdbm_3.13.0-2_arm64.deb ... 99s Unpacking python3.13-gdbm (3.13.0-2) ... 99s Preparing to unpack .../python3-gdbm_3.12.7-1_arm64.deb ... 99s Unpacking python3-gdbm:arm64 (3.12.7-1) over (3.12.6-1ubuntu1) ... 99s Setting up python3.13-gdbm (3.13.0-2) ... 99s Setting up libpython3-stdlib:arm64 (3.12.7-1) ... 99s Setting up python3 (3.12.7-1) ... 99s Setting up python3-gdbm:arm64 (3.12.7-1) ... 99s Processing triggers for man-db (2.12.1-3) ... 100s Reading package lists... 101s Building dependency tree... 101s Reading state information... 101s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 102s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 102s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 102s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 102s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 103s Reading package lists... 103s Reading package lists... 103s Building dependency tree... 103s Reading state information... 104s Calculating upgrade... 104s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 104s Reading package lists... 105s Building dependency tree... 105s Reading state information... 105s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 109s autopkgtest [09:29:14]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 14:19:41 UTC 2024 109s autopkgtest [09:29:14]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 111s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 111s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 111s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 111s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 111s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 111s gpgv: issuer "merkys@debian.org" 111s gpgv: Can't check signature: No public key 111s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 111s autopkgtest [09:29:16]: testing package pycifrw version 4.4.6-3 112s autopkgtest [09:29:17]: build not needed 113s autopkgtest [09:29:18]: test command1: preparing testbed 115s Reading package lists... 115s Building dependency tree... 115s Reading state information... 115s Starting pkgProblemResolver with broken count: 0 115s Starting 2 pkgProblemResolver with broken count: 0 115s Done 116s The following additional packages will be installed: 116s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 116s Suggested packages: 116s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 116s The following NEW packages will be installed: 116s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 116s python3-ply python3-pycifrw 116s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 116s Need to get 6705 kB/6706 kB of archives. 116s After this operation, 29.1 MB of additional disk space will be used. 116s Get:1 /tmp/autopkgtest.q9G4R8/1-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [708 B] 116s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 libblas3 arm64 3.12.0-3build2 [152 kB] 117s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 libgfortran5 arm64 14.2.0-8ubuntu1 [438 kB] 117s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 liblapack3 arm64 3.12.0-3build2 [2293 kB] 117s Get:5 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-numpy arm64 1:1.26.4+ds-11build1 [3654 kB] 117s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-ply all 3.11-7 [45.4 kB] 117s Get:7 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pycifrw arm64 4.4.6-3 [123 kB] 117s Fetched 6705 kB in 1s (7995 kB/s) 117s Selecting previously unselected package libblas3:arm64. 117s (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 ... 79931 files and directories currently installed.) 117s Preparing to unpack .../0-libblas3_3.12.0-3build2_arm64.deb ... 117s Unpacking libblas3:arm64 (3.12.0-3build2) ... 117s Selecting previously unselected package libgfortran5:arm64. 117s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_arm64.deb ... 117s Unpacking libgfortran5:arm64 (14.2.0-8ubuntu1) ... 117s Selecting previously unselected package liblapack3:arm64. 118s Preparing to unpack .../2-liblapack3_3.12.0-3build2_arm64.deb ... 118s Unpacking liblapack3:arm64 (3.12.0-3build2) ... 118s Selecting previously unselected package python3-numpy. 118s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11build1_arm64.deb ... 118s Unpacking python3-numpy (1:1.26.4+ds-11build1) ... 118s Selecting previously unselected package python3-ply. 118s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 118s Unpacking python3-ply (3.11-7) ... 118s Selecting previously unselected package python3-pycifrw. 118s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_arm64.deb ... 118s Unpacking python3-pycifrw (4.4.6-3) ... 118s Selecting previously unselected package autopkgtest-satdep. 118s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 118s Unpacking autopkgtest-satdep (0) ... 118s Setting up python3-ply (3.11-7) ... 118s Setting up libblas3:arm64 (3.12.0-3build2) ... 118s 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 118s Setting up libgfortran5:arm64 (14.2.0-8ubuntu1) ... 118s Setting up liblapack3:arm64 (3.12.0-3build2) ... 118s 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 118s Setting up python3-numpy (1:1.26.4+ds-11build1) ... 120s Setting up python3-pycifrw (4.4.6-3) ... 120s Setting up autopkgtest-satdep (0) ... 120s Processing triggers for man-db (2.12.1-3) ... 121s Processing triggers for libc-bin (2.40-1ubuntu3) ... 124s (Reading database ... 80875 files and directories currently installed.) 124s Removing autopkgtest-satdep (0) ... 125s autopkgtest [09:29:30]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 125s autopkgtest [09:29:30]: test command1: [----------------------- 125s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 125s if method() is not None: 125s ResourceWarning: Enable tracemalloc to get the object allocation traceback 133s .......................No folding in input string... 133s Converted 133s 12345 133s 678910 133s 133s to abc>\ 133s abc> 133s abc>12345 133s abc>678910 133s abc> 133s abc> 133s Found line folded string for prefixing... 133s Found prefix CIF> 133s "\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" 133s Found prefix abc> 133s Removed indent: '12345\n678910\n\n' 133s No folding in input string... 133s Found prefix cif>< 133s Before indenting: '12345\n678910\n\n' 133s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 133s After unindent: '12345\n678910\n\n' 133s numpy data: array(1) 133s 133s loop_ 133s _item_name_1 133s _item_name#2 133s _item_%$#3 133s _address 133s _address2 133s 1 'hello' 15.462 '1 high street' 'Ecuador' 133s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 133s 3 'a space' 10804 '3 high street' 'Colombia' 133s 4 '# 4' 0.0001 '4 high st' 'Mehico' 133s _non_loop_item 'Non loop string item' 133s _number_item 15.65 133s _planet 'Saturn' 133s _satellite 'Titan' 133s _rings 'True' 133s Before: 133s 133s 133s loop_ 133s _item_name_1 133s _item_name#2 133s _item_%$#3 133s 1 'hello' 15.462 133s 2 'good_bye' -99.34 133s 3 'a space' 10804 133s 4 '# 4' 0.0001 133s _non_loop_item 'Non loop string item' 133s _number_item 15.65 133s _planet 'Saturn' 133s _satellite 'Titan' 133s _rings 'True' 133s After: 133s 133s 133s loop_ 133s _item_name_1 133s _item_%$#3 133s 1 15.462 133s 2 -99.34 133s 3 10804 133s 4 0.0001 133s _non_loop_item 'Non loop string item' 133s _number_item 15.65 133s _planet 'Saturn' 133s _satellite 'Titan' 133s _rings 'True' 133s cf.standard is None 133s ['testa', 'testb', 'testc', 'testd'] 133s Writing testa, 133s Writing testb, 133s Writing testc, 133s Writing testd, 133s All blocks output. 133s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 133s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s Not matched: [] 133s Validating block global, scope Datablock 133s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 133s Validating block ii, scope Datablock 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s cif_core.dic2.3.1 is a DDL1 dictionary 133s WARNING: ValidCifFile will be removed in the next release. 133s DDL_DIC3.11.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s ['_units.code'] 133s COM_VAL1.4.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 133s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 133s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 133s Doing full dictionary initialisation 133s Target id: _dictionary_valid.application 133s Target id: _import.get 133s Found explicit loop category alias: i for import 133s DDL_DIC3.11.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s ['_units.code'] 133s COM_VAL1.4.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 133s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 133s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 133s Doing full dictionary initialisation 133s Target id: _dictionary_valid.application 133s Target id: _import.get 133s Found explicit loop category alias: i for import 133s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 133s DDL_DIC3.11.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s ['_units.code'] 133s COM_VAL1.4.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 133s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 133s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 133s Doing full dictionary initialisation 133s Target id: _dictionary_valid.application 133s Target id: _import.get 133s Found explicit loop category alias: i for import 133s DDL_DIC3.11.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s ['_units.code'] 133s COM_VAL1.4.05 is a DDLm dictionary 133s Import mode All applied to following frames 133s [] 133s Loopable cats:[] 133s Expansion list:{} 133s Expansion cat/obj values: {} 133s Keys for categories{} 135s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries... 135s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 135s Doing full dictionary initialisation 135s Target id: _dictionary_valid.application 135s Target id: _import.get 135s Found explicit loop category alias: i for import 135s DDL_DIC3.11.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s ['_units.code'] 135s COM_VAL1.4.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 135s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 135s Doing full dictionary initialisation 135s Target id: _dictionary_valid.application 135s Target id: _import.get 135s Found explicit loop category alias: i for import 135s DDL_DIC3.11.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s ['_units.code'] 135s COM_VAL1.4.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 135s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 135s Doing full dictionary initialisation 135s Target id: _dictionary_valid.application 135s Target id: _import.get 135s Found explicit loop category alias: i for import 135s CIF_CORE3.0.06 is a DDLm dictionary 135s Import mode All applied to following frames 136s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 136s TEMPL_ATTR1.4.08 is a DDLm dictionary 136s Import mode All applied to following frames 136s [] 136s Loopable cats:[] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{} 136s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 136s COM_VAL1.4.05 is a DDLm dictionary 136s Import mode All applied to following frames 136s [] 136s Loopable cats:[] 136s Expansion list:{} 136s Expansion cat/obj values: {} 136s Keys for categories{} 136s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 136s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 136s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 136s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 137s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 137s CIF_CORE3.0.06 is a DDLm dictionary 137s Import mode contents applied to following frames 137s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 137s Importing following frames in mode contents 138s [('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', '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'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', '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'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', '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_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 138s TEMPL_ATTR1.4.08 is a DDLm dictionary 138s Import mode contents applied to following frames 138s [] 138s Importing following frames in mode contents 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 138s COM_VAL1.4.05 is a DDLm dictionary 138s Import mode contents applied to following frames 138s [] 138s Importing following frames in mode contents 138s [] 138s Loopable cats:[] 138s Expansion list:{} 138s Expansion cat/obj values: {} 138s Keys for categories{} 138s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 138s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 138s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 138s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 140s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]}. 140s CIF_CORE3.0.06 is a DDLm dictionary 140s Import mode All applied to following frames 140s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 140s TEMPL_ATTR1.4.08 is a DDLm dictionary 140s Import mode All applied to following frames 140s [] 140s Loopable cats:[] 140s Expansion list:{} 140s Expansion cat/obj values: {} 140s Keys for categories{} 140s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 140s COM_VAL1.4.05 is a DDLm dictionary 140s Import mode All applied to following frames 140s [] 140s Loopable cats:[] 140s Expansion list:{} 140s Expansion cat/obj values: {} 140s Keys for categories{} 140s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 140s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 140s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 141s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 141s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 141s CIF_CORE3.0.06 is a DDLm dictionary 141s Import mode contents applied to following frames 141s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 141s Importing following frames in mode contents 142s [('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', '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'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', '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'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', '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_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 142s TEMPL_ATTR1.4.08 is a DDLm dictionary 142s Import mode contents applied to following frames 142s [] 142s Importing following frames in mode contents 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 142s COM_VAL1.4.05 is a DDLm dictionary 142s Import mode contents applied to following frames 142s [] 142s Importing following frames in mode contents 142s [] 142s Loopable cats:[] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{} 142s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 142s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 142s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 142s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 143s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 143s CIF_MER2.4 is a DDLm dictionary 143s Import mode Full applied to following frames 143s ['pd_group'] 143s Importing following frames in mode Full 143s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 143s CIF_CORE3.0.06 is a DDLm dictionary 143s Import mode Full applied to following frames 143s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 143s Importing following frames in mode Full 145s [('_atom_site.cartn_x', []), ('_cell.angle_beta_su', []), ('_atom_type.display_colour', []), ('_geom_angle.site_symmetry_3', []), ('_atom_site_aniso.u_33_su', []), ('_geom_bond.atom_site_label_2', []), ('_exptl_crystal_face.index_l', []), ('_atom_type_scat.cromer_mann_a1', []), ('_cell.length_c_su', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_reflns.limit_l_min', []), ('_geom_angle.site_symmetry_2', []), ('_cell.angle_gamma', []), ('_cell.length_a', []), ('_cell_measurement_refln.index_k', []), ('_reflns.limit_l_min', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_standard_refln.index_k', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_site_aniso.b_12', []), ('_reflns.limit_h_max', []), ('_diffrn_standard_refln.index_l', []), ('_cell.angle_alpha', []), ('_diffrn_refln.index_h', []), ('_space_group.name_h-m_ref', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_type_scat.cromer_mann_b3', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_reflns_transf_matrix.12', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_type_scat.dispersion_real_cu', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_type.electron_count', []), ('_atom_sites_cartn_transform.mat_23', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_refln.angle_chi', []), ('_cell.length_c', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_cell.angle_gamma_su', []), ('_atom_site.label_component_0', []), ('_atom_site_aniso.b_13', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_refln.counts_total', []), ('_geom_hbond.site_symmetry_h', []), ('_geom_torsion.site_symmetry_3', []), ('_diffrn_orient_matrix.ub_11', []), ('_diffrn_orient_refln.angle_chi', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_site_aniso.u_12_su', []), ('_diffrn_reflns.limit_l_max', []), ('_diffrn_refln.angle_psi', []), ('_diffrn_reflns_transf_matrix.32', []), ('_model_site.symop', []), ('_display_colour.green', []), ('_atom_site.cartn_z', []), ('_refln.index_h', []), ('_cell.length_a_su', []), ('_geom_angle.atom_site_label_1', []), ('_atom_site.label_component_3', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_site_aniso.u_23', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_site.label_component_6', []), ('_diffrn_orient_refln.angle_kappa', []), ('_reflns.limit_l_max', []), ('_diffrn_orient_refln.index_h', []), ('_cell.angle_beta', []), ('_display_colour.hue', []), ('_atom_sites_fract_transform.vec_2', []), ('_diffrn_standard_refln.index_h', []), ('_exptl_crystal_face.index_h', []), ('_atom_site.fract_y', []), ('_atom_site_aniso.u_33', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site.cartn_x_su', []), ('_atom_site_aniso.b_23', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site_aniso.u_23_su', []), ('_geom_angle.atom_site_label_3', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_sites_cartn_transform.mat_13', []), ('_geom_contact.atom_site_label_1', []), ('_atom_type.atomic_number', []), ('_atom_site_aniso.b_33', []), ('_reflns.limit_k_min', []), ('_geom_bond.site_symmetry_1', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site_aniso.b_11', []), ('_atom_site.cartn_z_su', []), ('_atom_site.fract_z', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_sites_fract_transform.mat_13', []), ('_geom_bond.site_symmetry_2', []), ('_cell_measurement_refln.index_h', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_site.fract_z_su', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_site_aniso.u_12', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site.label_component_4', []), ('_atom_site_aniso.u_11', []), ('_atom_site.cartn_y_su', []), ('_atom_site.label_component_5', []), ('_cell.length_b_su', []), ('_diffrn_orient_refln.index_l', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_site_aniso.u_22_su', []), ('_geom_torsion.atom_site_label_2', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_type_scat.cromer_mann_b1', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_orient_refln.index_k', []), ('_atom_site_aniso.b_11_su', []), ('_atom_sites_fract_transform.vec_3', []), ('_cell_measurement_refln.index_l', []), ('_space_group.name_schoenflies', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_site.label_component_2', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_site_aniso.b_13_su', []), ('_geom_torsion.site_symmetry_2', []), ('_diffrn_orient_refln.angle_psi', []), ('_cell.angle_alpha_su', []), ('_diffrn_reflns_transf_matrix.13', []), ('_diffrn_orient_refln.angle_omega', []), ('_refln.index_l', []), ('_atom_site_aniso.b_22_su', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_type_scat.dispersion_real_mo', []), ('_display_colour.blue', []), ('_diffrn_refln.counts_net', []), ('_diffrn_refln.counts_bg_1', []), ('_diffrn_refln.counts_peak', []), ('_atom_site.label_component_1', []), ('_atom_sites_fract_transform.mat_31', []), ('_geom_angle.site_symmetry_1', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_type.atomic_mass', []), ('_diffrn_orient_matrix.ub_22', []), ('_diffrn_refln.index_l', []), ('_atom_sites_fract_transform.mat_11', []), ('_geom_contact.atom_site_label_2', []), ('_atom_site_aniso.b_23_su', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_refln.angle_theta', []), ('_reflns.limit_k_max', []), ('_atom_site.fract_x_su', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site.fract_y_su', []), ('_atom_sites_cartn_transform.vec_2', []), ('_geom_contact.site_symmetry_1', []), ('_diffrn_refln.angle_omega', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_orient_refln.angle_theta', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_sites_fract_transform.mat_23', []), ('_diffrn_refln.index_k', []), ('_model_site.display_colour', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_site_aniso.b_22', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_type.radius_bond', []), ('_atom_type.element_symbol', []), ('_atom_sites_fract_transform.mat_32', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_site.fract_x', []), ('_atom_site_aniso.b_33_su', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_sites_cartn_transform.mat_11', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_reflns_transf_matrix.21', []), ('_refln.index_k', []), ('_diffrn_refln.angle_phi', []), ('_atom_site.cartn_y', []), ('_atom_type_scat.cromer_mann_a4', []), ('_diffrn_reflns_transf_matrix.31', []), ('_reflns.limit_h_min', []), ('_cell.length_b', []), ('_display_colour.red', []), ('_geom_hbond.site_symmetry_a', []), ('_exptl_crystal_face.index_k', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_sites_cartn_transform.vec_1', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_source.target', []), ('_atom_site_aniso.u_22', []), ('_atom_site.label', []), ('_geom_hbond.atom_site_label_a', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_site_aniso.u_13', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_sites_cartn_transform.mat_32', [])]. 145s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 145s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 145s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 145s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 145s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 145s Loopable cats:['pd_block_diffractogram', 'pd_calc', 'refln'] 145s Expansion list:{} 145s Expansion cat/obj values: {} 145s Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']]} 146s CIF_CORE3.0.06 is a DDLm dictionary 146s Import mode All applied to following frames 146s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 146s TEMPL_ATTR1.4.08 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 146s COM_VAL1.4.05 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 146s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 146s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 147s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 147s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 147s CIF_CORE3.0.06 is a DDLm dictionary 147s Import mode contents applied to following frames 147s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 147s Importing following frames in mode contents 148s [('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', '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'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', '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'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', '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'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', '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_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', '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_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', '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_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 148s TEMPL_ATTR1.4.08 is a DDLm dictionary 148s Import mode contents applied to following frames 148s [] 148s Importing following frames in mode contents 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 148s COM_VAL1.4.05 is a DDLm dictionary 148s Import mode contents applied to following frames 148s [] 148s Importing following frames in mode contents 148s [] 148s Loopable cats:[] 148s Expansion list:{} 148s Expansion cat/obj values: {} 148s Keys for categories{} 148s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 148s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 148s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 148s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 148s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 148s if method() is not None: 148s ResourceWarning: Enable tracemalloc to get the object allocation traceback 150s ......... 150s Writing Test, 150s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 150s The comma is ok if, the quotes 150s are ok 150s Writing Test, 150s All blocks output. 150s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 150s ['Real', 'Real', 'Real'] 150s ['Real', ['Integer', 'Real'], 'Real'] 150s CIF_CORE3.0.06 is a DDLm dictionary 150s Import mode All applied to following frames 150s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 150s TEMPL_ATTR1.4.08 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 150s COM_VAL1.4.05 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 150s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 150s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 150s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 150s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 150s Doing full dictionary initialisation 150s Target id: geom_angle 150s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d1 = numpy.linalg.norm( v1) 150s 150s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 150s 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s __loop_range3 = [a for a in __loop_range3 if a > j] 150s for k in __loop_range3: 150s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 150s continue 150s 150s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d2 = numpy.linalg.norm( v2) 150s 150s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 150s continue 150s 150s 150s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 150s 150s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 150s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 150s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _model_site.radius_contact 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _diffrn_reflns_transf_matrix.tij 150s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 150s Target id: _atom_site.site_symmetry_multiplicity 150s Found explicit loop category alias: a for atom_site 150s Target id: _diffrn_refln.hkl 150s Found explicit loop category alias: a for diffrn_refln 150s Target id: geom_torsion 150s Syntax error at position 1410, line 1058 token =, value = 150s Surrounding text: .atom_site_label_1 = m1.label 150s .atom_site_label_2 *= m2.label 150s .atom_site_label_3 = m3.label 150s 150s Syntax error in method for geom_torsion; leaving as is 150s ("", 'SyntaxError()') 150s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 150s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 150s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 150s tok = call_errorfunc(self.errorfunc, errtoken, self) 150s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 150s r = errorfunc(token) 150s ^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 150s raise SyntaxError 150s None 150s Target id: _geom_hbond.angle_dha 150s Found explicit loop category alias: a for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _atom_type_scat.dispersion_imag 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _diffrn_standard_refln.hkl 150s Found explicit loop category alias: d for diffrn_standard_refln 150s Target id: _cell.convert_uij_to_betaij 150s Found explicit loop category alias: c for cell 150s Target id: _refln.f_meas_su 150s Target id: _diffrn_orient_matrix.ubij 150s Found explicit loop category alias: o for diffrn_orient_matrix 150s Target id: _refln.b_calc 150s Target id: _space_group.crystal_system 150s Target id: _atom_sites_cartn_transform.mat_21 150s Target id: _atom_type_scat.dispersion_real 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _space_group.multiplicity 150s Target id: _cell.reciprocal_length_a 150s Target id: _model_site.adp_matrix_beta 150s Found explicit loop category alias: m for model_site 150s Set sub_subject to atom_site 150s Set sub_subject to space_group_symop 150s Target id: _atom_sites_cartn_transform.mat_23 150s Target id: _model_site.fract_xyz 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _atom_type_scat.dispersion 150s Found explicit loop category alias: s for atom_type_scat 150s Target id: _atom_sites_cartn_transform.mat_33 150s Target id: _refln.f_calc 150s Target id: _cell.reciprocal_angle_beta 150s Found explicit loop category alias: c for cell 150s Target id: _geom_bond.distance 150s Found explicit loop category alias: b for geom_bond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _geom_hbond.distance_ha 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refln.f_squared_meas 150s Target id: _refln.f_complex 150s Found explicit loop category alias: r for refln 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type_scat 150s Target id: _cell.vector_b 150s Target id: _atom_sites_fract_transform.vector 150s Found explicit loop category alias: t for atom_sites_fract_transform 150s Target id: _cell.reciprocal_vector_a 150s Found explicit loop category alias: c for cell 150s Target id: _cell.convert_uiso_to_uij 150s Found explicit loop category alias: c for cell 150s Target id: _cell.reciprocal_orthogonal_matrix 150s Target id: _cell.metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: _cell.orthogonal_matrix 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_cartn_transform.matrix 150s Target id: _refln.hkl 150s Found explicit loop category alias: r for refln 150s Target id: _space_group_symop.seitz_matrix 150s Target id: _atom_sites_cartn_transform.mat_13 150s Target id: _atom_site_aniso.type_symbol 150s Target id: _atom_type.number_in_cell 150s Found explicit loop category alias: t for atom_type 150s Target id: _space_group_symop.id 150s Target id: _geom_hbond.distance_da 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refln.f_squared_calc 150s Target id: _diffrn_orient_refln.hkl 150s Found explicit loop category alias: a for diffrn_orient_refln 150s Target id: _cell.reciprocal_length_c 150s Target id: _cell.reciprocal_vector_c 150s Found explicit loop category alias: c for cell 150s Target id: _cell.atomic_mass 150s Target id: _diffrn_reflns.limit_min 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _exptl_crystal.density_diffrn 150s Target id: _refln.a_meas 150s Target id: _atom_site_aniso.matrix_u 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _refln.f_meas 150s Target id: geom_contact 150s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 150s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 150s 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_model_site.symop"][__pi2]!='1_555': 150s continue 150s 150s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 150s 150s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 150s 150s label = ciffile["_model_site.label"][__pi2] 150s 150s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range3: 150s 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]) 150s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s tran = list( StarList([i,j,k])) 150s bxyz = drel_runtime.drel_add(axyz,tran) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 150s 150s if dradc: 150s continue 150s 150s 150s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 150s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _atom_site.tensor_beta 150s Found explicit loop category alias: a for atom_site 150s Target id: _model_site.radius_bond 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _cell.vector_c 150s Target id: _atom_type_scat.hi_ang_fox_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _atom_site.cartn_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _refln.b_meas 150s Target id: _refln.f_squared_meas_su 150s Target id: _cell.vector_a 150s Target id: _cell.reciprocal_angle_gamma 150s Found explicit loop category alias: c for cell 150s Target id: model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 150s atomlist = list() 150s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 150s 150s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 150s 150s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 150s 150s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 150s 150s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 150s 150s 150s molelist = list() 150s dmin = ciffile['_geom.bond_distance_min'] 150s m = 0 150s n = 0 150s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 150s if m1!=0: 150s continue 150s 150s m = drel_runtime.aug_add(m,1) 150s 150s n = drel_runtime.aug_add(n,1) 150s 150s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 150s 150s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 150s 150s while True: 150s connect = "no" 150s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 150s if m2!=m: 150s continue 150s 150s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 150s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range2: 150s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 150s bxyz,tran = Closest( axyz,a2,ciffile) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 150s 150s if d>dmin and d %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 150s if type not in typelist: 150s typelist = drel_runtime.aug_append(typelist,type) 150s 150s 150s 150s for type in copy(typelist): 150s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 150s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 150s 150s 150s 150s Target id: _exptl_crystal.f_000 150s Target id: _geom_contact.distance 150s Found explicit loop category alias: c for geom_contact 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _model_site.adp_eigen_system 150s Target id: geom_bond 150s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 150s 150s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s Target id: _atom_type.radius_contact 150s Target id: _refln.phase_calc 150s Target id: _refine_diff.density_max 150s Target id: _space_group_symop.r 150s Target id: _exptl_crystal_face.hkl 150s Found explicit loop category alias: f for exptl_crystal_face 150s Target id: _refine_ls.f_calc_precision 150s Target id: _cell.reciprocal_length_b 150s Target id: _diffrn_reflns.limit_max 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _refln.sin_theta_over_lambda 150s Found explicit loop category alias: r for refln 150s Target id: _atom_sites_cartn_transform.mat_12 150s Target id: _refine_ls.r_factor_all 150s Target id: _refln.d_spacing 150s Target id: _cell.reciprocal_metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: _atom_type.key 150s Target id: _atom_sites_fract_transform.matrix 150s Found explicit loop category alias: a for atom_sites_fract_transform 150s Target id: _atom_type_scat.cromer_mann_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _display_colour.rgb 150s Found explicit loop category alias: c for display_colour 150s Target id: _atom_sites_cartn_transform.vector 150s Target id: _refln.form_factor_table 150s Found explicit loop category alias: r for refln 150s Target id: _geom_hbond.distance_dh 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _geom_angle.value 150s Found explicit loop category alias: a for geom_angle 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refine_diff.density_min 150s Target id: _atom_sites_cartn_transform.mat_22 150s Target id: _atom_sites_cartn_transform.mat_11 150s Target id: _model_site.type_symbol 150s Target id: _reflns_shell.d_res_limits 150s Found explicit loop category alias: s for reflns_shell 150s Target id: _model_site.cartn_xyz 150s Found explicit loop category alias: m for model_site 150s Target id: _cell.volume 150s Found explicit loop category alias: c for cell 150s Target id: _reflns.limit_max 150s Found explicit loop category alias: t for reflns 150s Target id: _cell.reciprocal_vector_b 150s Found explicit loop category alias: c for cell 150s Target id: _refln.a_calc 150s Target id: _atom_site.type_symbol 150s Target id: _atom_sites_cartn_transform.mat_31 150s Target id: _refine_diff.density_rms 150s Target id: _atom_site.fract_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _atom_site_aniso.matrix_b 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _exptl_crystal.colour 150s Target id: _reflns.limit_min 150s Found explicit loop category alias: t for reflns 150s Target id: _space_group_symop.t 150s Target id: _atom_sites_cartn_transform.mat_32 150s 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 }"] 150s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 150s 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 }'] 150s 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 }'] 150s 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 }"] 150s 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 }"] 150s 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 }'] 150s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 150s def SymKey (s,ciffile): 150s if s=='.': 150s n = 1 150s 150s else: 150s n = int( s[0]) 150s 150s SymKey = n 150s 150s 150s return SymKey 150s 150s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 150s def AtomType (s,ciffile): 150s m = len( s) 150s n = 1 150s 150s if m>1 and s[1] not in '0123456789': 150s n = 2 150s 150s 150s if m>2 and s[2] in '+-': 150s n = 3 150s 150s 150s if m>3 and s[3] in '+-': 150s n = 4 150s 150s 150s AtomType = s[0:n] 150s 150s 150s return AtomType 150s 150s Set sub_subject to space_group_symop 150s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 150s def SymEquiv (c,x,ciffile): 150s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 150s 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)) 150s 150s 150s return SymEquiv 150s 150s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 150s def Closest (v,w,ciffile): 150s d = numpy.subtract(v,w) 150s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 150s 150s Closest = list( [drel_runtime.drel_add(v,t),t]) 150s 150s 150s return Closest 150s 150s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 150s def SymLat (s,ciffile): 150s if s[0]==' ': 150s v = StarList([5,5,5]) 150s 150s else: 150s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 150s 150s SymLat = numpy.subtract(v,5) 150s 150s 150s return SymLat 150s 150s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 150s def Symop (n,t,ciffile): 150s d = drel_runtime.drel_add(t,5) 150s 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])) 150s 150s 150s return Symop 150s 150s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 150s def SeitzFromJones (j,ciffile): 150s joneschrs = "123456xyz/,+- " 150s 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') 150s 150s axis = 0 150s 150s sign = 1 150s 150s inum = 0 150s 150s for i in range(0,numpy.subtract(len( j),1)+1,1): 150s c = j[i] 150s if c not in joneschrs: 150s print( 'illegal char in symmetry xyz') 150s 150s 150s if c==' ': 150s continue 150s 150s 150s if c==',': 150s axis = drel_runtime.aug_add(axis,1) 150s inum = 0 150s 150s sign = 1 150s 150s 150s elif c=='+': 150s sign = drel_runtime.drel_dot(+1,1) 150s 150s elif c=='-': 150s sign = drel_runtime.drel_dot(-1,1) 150s 150s elif c=='x': 150s s[axis,0] = sign 150s 150s elif c=='y': 150s s[axis,1] = sign 150s 150s elif c=='z': 150s s[axis,2] = sign 150s 150s else: 150s if inum==0: 150s m = int( c) 150s 150s if inum==1 and c!='/': 150s print( 'illegal num in symmetry xyz') 150s 150s 150s if inum==2: 150s n = int( c) 150s if n==5: 150s print( 'illegal translation in symmetry xyz') 150s 150s 150s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 150s 150s sign = 1 150s 150s 150s 150s inum = drel_runtime.aug_add(inum,1) 150s 150s 150s 150s 150s 150s SeitzFromJones = s 150s 150s 150s return SeitzFromJones 150s 150s _cell.volume: is_value False provide_value False value '635.3' 150s CalcOldAlias target is '635.3' 150s All recursive calls will set allow_defaults to False 150s Recursion watch: call stack: ['_cell_volume'] 150s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 150s Executing function for _cell.volume: 150s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 150s Aliases for _cell.vector_a: []: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. 150s /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. 150s return numpy.matrix(input_arg),True 150s /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. 150s return matrix(data, dtype=dtype, copy=False) 152s . 152s Executing function for _cell.vector_a: 152s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 152s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 152s Executing function for _cell.orthogonal_matrix: 152s _cell.length_a: is_value False provide_value True value '11.520(12)' 152s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 152s Multiply 11.52 and 0.9998942911478927 152s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 152s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 152s Executing function for _cell.reciprocal_angle_gamma: 152s _cell.angle_alpha: is_value False provide_value True value '90.00000' 152s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 152s Multiply 6.123233995736766e-17 and -0.014539825647274367 152s _cell.angle_gamma: is_value False provide_value True value '90.00000' 152s _cell.angle_alpha: is_value False provide_value True value '90.00000' 152s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 152s Multiply 1.0 and 0.9998942911478927 152s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 152s Multiply 11.518782234023725 and 1.0 152s _cell.length_a: is_value False provide_value True value '11.520(12)' 152s Multiply -1 and 11.52 152s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 152s Multiply -11.52 and 0.9998942911478927 152s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 152s Multiply -11.518782234023725 and -1.6081226496766364e-16 152s _cell.length_b: is_value False provide_value True value '11.210(11)' 152s _cell.angle_alpha: is_value False provide_value True value '90.00000' 152s Multiply 11.21 and 1.0 152s _cell.length_a: is_value False provide_value True value '11.520(12)' 152s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 152s Multiply 11.52 and -0.014539825647274367 152s _cell.length_b: is_value False provide_value True value '11.210(11)' 152s _cell.angle_alpha: is_value False provide_value True value '90.00000' 152s Multiply 11.21 and 6.123233995736766e-17 152s _cell.length_c: is_value False provide_value True value '4.920(5)' 152s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 152s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 152s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 152s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 152s Aliases for _cell.vector_b: [] 152s Executing function for _cell.vector_b: 152s _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]] 152s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 152s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 152s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 152s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 152s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 152s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 152s Executing function for _cell.vector_c: 152s _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]] 152s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 152s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 152s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 152s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 152s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 152s Set _cell_volume to derived value 635.2977003095574 152s CIF_CORE3.0.06 is a DDLm dictionary 152s Import mode All applied to following frames 152s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 152s TEMPL_ATTR1.4.08 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 152s COM_VAL1.4.05 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:[] 152s Expansion list:{} 152s Expansion cat/obj values: {} 152s Keys for categories{} 152s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 152s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 152s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 152s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 153s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 153s Doing full dictionary initialisation 153s Target id: geom_angle 153s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 153s dmin = ciffile['_geom.bond_distance_min'] 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for i in __loop_range1: 153s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for j in __loop_range2: 153s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 153s continue 153s 153s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 153s 153s d1 = numpy.linalg.norm( v1) 153s 153s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 153s continue 153s 153s 153s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 153s 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s __loop_range3 = [a for a in __loop_range3 if a > j] 153s for k in __loop_range3: 153s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 153s continue 153s 153s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 153s 153s d2 = numpy.linalg.norm( v2) 153s 153s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 153s continue 153s 153s 153s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 153s 153s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 153s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 153s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 153s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 153s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 153s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 153s 153s 153s 153s 153s 153s 153s 153s 153s Target id: _model_site.radius_contact 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Target id: _diffrn_reflns_transf_matrix.tij 153s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 153s Target id: _atom_site.site_symmetry_multiplicity 153s Found explicit loop category alias: a for atom_site 153s Target id: _diffrn_refln.hkl 153s Found explicit loop category alias: a for diffrn_refln 153s Target id: geom_torsion 153s Syntax error at position 1410, line 7112 token =, value = 153s Surrounding text: .atom_site_label_1 = m1.label 153s .atom_site_label_2 *= m2.label 153s .atom_site_label_3 = m3.label 153s 153s Syntax error in method for geom_torsion; leaving as is 153s ("", 'SyntaxError()') 153s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 153s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 153s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 153s tok = call_errorfunc(self.errorfunc, errtoken, self) 153s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 153s r = errorfunc(token) 153s ^^^^^^^^^^^^^^^^ 153s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 153s raise SyntaxError 153s None 153s Target id: _geom_hbond.angle_dha 153s Found explicit loop category alias: a for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _atom_type_scat.dispersion_imag 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _diffrn_standard_refln.hkl 153s Found explicit loop category alias: d for diffrn_standard_refln 153s Target id: _cell.convert_uij_to_betaij 153s Found explicit loop category alias: c for cell 153s Target id: _refln.f_meas_su 153s Target id: _diffrn_orient_matrix.ubij 153s Found explicit loop category alias: o for diffrn_orient_matrix 153s Target id: _refln.b_calc 153s Target id: _space_group.crystal_system 153s Target id: _atom_sites_cartn_transform.mat_21 153s Target id: _atom_type_scat.dispersion_real 153s Found explicit loop category alias: q for atom_type_scat 153s Target id: _space_group.multiplicity 153s Target id: _cell.reciprocal_length_a 153s Target id: _model_site.adp_matrix_beta 153s Found explicit loop category alias: m for model_site 153s Set sub_subject to atom_site 153s Set sub_subject to space_group_symop 153s Target id: _atom_sites_cartn_transform.mat_23 153s Target id: _model_site.fract_xyz 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _atom_type_scat.dispersion 153s Found explicit loop category alias: s for atom_type_scat 153s Target id: _atom_sites_cartn_transform.mat_33 153s Target id: _refln.f_calc 153s Target id: _cell.reciprocal_angle_beta 153s Found explicit loop category alias: c for cell 153s Target id: _geom_bond.distance 153s Found explicit loop category alias: b for geom_bond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _geom_hbond.distance_ha 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _refln.f_squared_meas 153s Target id: _refln.f_complex 153s Found explicit loop category alias: r for refln 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type_scat 153s Target id: _cell.vector_b 153s Target id: _atom_sites_fract_transform.vector 153s Found explicit loop category alias: t for atom_sites_fract_transform 153s Target id: _cell.reciprocal_vector_a 153s Found explicit loop category alias: c for cell 153s Target id: _cell.convert_uiso_to_uij 153s Found explicit loop category alias: c for cell 153s Target id: _cell.reciprocal_orthogonal_matrix 153s Target id: _cell.metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _cell.orthogonal_matrix 153s Found explicit loop category alias: c for cell 153s Target id: _atom_sites_cartn_transform.matrix 153s Target id: _refln.hkl 153s Found explicit loop category alias: r for refln 153s Target id: _space_group_symop.seitz_matrix 153s Target id: _atom_sites_cartn_transform.mat_13 153s Target id: _atom_site_aniso.type_symbol 153s Target id: _atom_type.number_in_cell 153s Found explicit loop category alias: t for atom_type 153s Target id: _space_group_symop.id 153s Target id: _geom_hbond.distance_da 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _refln.f_squared_calc 153s Target id: _diffrn_orient_refln.hkl 153s Found explicit loop category alias: a for diffrn_orient_refln 153s Target id: _cell.reciprocal_length_c 153s Target id: _cell.reciprocal_vector_c 153s Found explicit loop category alias: c for cell 153s Target id: _cell.atomic_mass 153s Target id: _diffrn_reflns.limit_min 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _exptl_crystal.density_diffrn 153s Target id: _refln.a_meas 153s Target id: _atom_site_aniso.matrix_u 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: _refln.f_meas 153s Target id: geom_contact 153s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 153s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 153s 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_model_site.symop"][__pi2]!='1_555': 153s continue 153s 153s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 153s 153s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 153s 153s label = ciffile["_model_site.label"][__pi2] 153s 153s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_space_group_symop.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s for ns in __loop_range3: 153s 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]) 153s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 153s tran = list( StarList([i,j,k])) 153s bxyz = drel_runtime.drel_add(axyz,tran) 153s 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 153s 153s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 153s 153s if dradc: 153s continue 153s 153s 153s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 153s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 153s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 153s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 153s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s 153s Target id: _atom_site.tensor_beta 153s Found explicit loop category alias: a for atom_site 153s Target id: _model_site.radius_bond 153s Found explicit loop category alias: m for model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Target id: _cell.vector_c 153s Target id: _atom_type_scat.hi_ang_fox_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _atom_site.cartn_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _refln.b_meas 153s Target id: _refln.f_squared_meas_su 153s Target id: _cell.vector_a 153s Target id: _cell.reciprocal_angle_gamma 153s Found explicit loop category alias: c for cell 153s Target id: model_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_type 153s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 153s atomlist = list() 153s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 153s 153s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 153s 153s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 153s 153s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 153s 153s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 153s 153s 153s molelist = list() 153s dmin = ciffile['_geom.bond_distance_min'] 153s m = 0 153s n = 0 153s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 153s if m1!=0: 153s continue 153s 153s m = drel_runtime.aug_add(m,1) 153s 153s n = drel_runtime.aug_add(n,1) 153s 153s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 153s 153s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 153s 153s while True: 153s connect = "no" 153s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 153s if m2!=m: 153s continue 153s 153s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 153s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_space_group_symop.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for ns in __loop_range2: 153s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 153s bxyz,tran = Closest( axyz,a2,ciffile) 153s 153s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 153s 153s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 153s 153s if d>dmin and d %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_atom_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 153s if type not in typelist: 153s typelist = drel_runtime.aug_append(typelist,type) 153s 153s 153s 153s for type in copy(typelist): 153s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 153s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 153s 153s 153s 153s Target id: _exptl_crystal.f_000 153s Target id: _geom_contact.distance 153s Found explicit loop category alias: c for geom_contact 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _model_site.adp_eigen_system 153s Target id: geom_bond 153s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 153s dmin = ciffile['_geom.bond_distance_min'] 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for i in __loop_range1: 153s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 153s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_model_site.label'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for j in __loop_range2: 153s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 153s continue 153s 153s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 153s 153s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 153s continue 153s 153s 153s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 153s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 153s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 153s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 153s 153s 153s 153s 153s 153s 153s Target id: _atom_type.radius_contact 153s Target id: _refln.phase_calc 153s Target id: _refine_diff.density_max 153s Target id: _space_group_symop.r 153s Target id: _exptl_crystal_face.hkl 153s Found explicit loop category alias: f for exptl_crystal_face 153s Target id: _refine_ls.f_calc_precision 153s Target id: _cell.reciprocal_length_b 153s Target id: _diffrn_reflns.limit_max 153s Found explicit loop category alias: t for diffrn_reflns 153s Target id: _refln.sin_theta_over_lambda 153s Found explicit loop category alias: r for refln 153s Target id: _atom_sites_cartn_transform.mat_12 153s Target id: _refine_ls.r_factor_all 153s Target id: _refln.d_spacing 153s Target id: _cell.reciprocal_metric_tensor 153s Found explicit loop category alias: c for cell 153s Target id: _atom_type.key 153s Target id: _atom_sites_fract_transform.matrix 153s Found explicit loop category alias: a for atom_sites_fract_transform 153s Target id: _atom_type_scat.cromer_mann_coeffs 153s Found explicit loop category alias: t for atom_type_scat 153s Target id: _display_colour.rgb 153s Found explicit loop category alias: c for display_colour 153s Target id: _atom_sites_cartn_transform.vector 153s Target id: _refln.form_factor_table 153s Found explicit loop category alias: r for refln 153s Target id: _geom_hbond.distance_dh 153s Found explicit loop category alias: g for geom_hbond 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _geom_angle.value 153s Found explicit loop category alias: a for geom_angle 153s Found category used as item tag: subscribing 153s Set sub_subject to atom_site 153s Target id: _refine_diff.density_min 153s Target id: _atom_sites_cartn_transform.mat_22 153s Target id: _atom_sites_cartn_transform.mat_11 153s Target id: _model_site.type_symbol 153s Target id: _reflns_shell.d_res_limits 153s Found explicit loop category alias: s for reflns_shell 153s Target id: _model_site.cartn_xyz 153s Found explicit loop category alias: m for model_site 153s Target id: _cell.volume 153s Found explicit loop category alias: c for cell 153s Target id: _reflns.limit_max 153s Found explicit loop category alias: t for reflns 153s Target id: _cell.reciprocal_vector_b 153s Found explicit loop category alias: c for cell 153s Target id: _refln.a_calc 153s Target id: _atom_site.type_symbol 153s Target id: _atom_sites_cartn_transform.mat_31 153s Target id: _refine_diff.density_rms 153s Target id: _atom_site.fract_xyz 153s Found explicit loop category alias: a for atom_site 153s Target id: _atom_site_aniso.matrix_b 153s Found explicit loop category alias: a for atom_site_aniso 153s Target id: _exptl_crystal.colour 153s Target id: _reflns.limit_min 153s Found explicit loop category alias: t for reflns 153s Target id: _space_group_symop.t 153s Target id: _atom_sites_cartn_transform.mat_32 153s 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 }"] 153s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 153s 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 }'] 153s 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 }'] 153s 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 }"] 153s 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 }"] 153s 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 }'] 153s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 153s def SymKey (s,ciffile): 153s if s=='.': 153s n = 1 153s 153s else: 153s n = int( s[0]) 153s 153s SymKey = n 153s 153s 153s return SymKey 153s 153s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 153s def AtomType (s,ciffile): 153s m = len( s) 153s n = 1 153s 153s if m>1 and s[1] not in '0123456789': 153s n = 2 153s 153s 153s if m>2 and s[2] in '+-': 153s n = 3 153s 153s 153s if m>3 and s[3] in '+-': 153s n = 4 153s 153s 153s AtomType = s[0:n] 153s 153s 153s return AtomType 153s 153s Set sub_subject to space_group_symop 153s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 153s def SymEquiv (c,x,ciffile): 153s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 153s 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)) 153s 153s 153s return SymEquiv 153s 153s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 153s def Closest (v,w,ciffile): 153s d = numpy.subtract(v,w) 153s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 153s 153s Closest = list( [drel_runtime.drel_add(v,t),t]) 153s 153s 153s return Closest 153s 153s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 153s def SymLat (s,ciffile): 153s if s[0]==' ': 153s v = StarList([5,5,5]) 153s 153s else: 153s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 153s 153s SymLat = numpy.subtract(v,5) 153s 153s 153s return SymLat 153s 153s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 153s def Symop (n,t,ciffile): 153s d = drel_runtime.drel_add(t,5) 153s 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])) 153s 153s 153s return Symop 153s 153s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 153s def SeitzFromJones (j,ciffile): 153s joneschrs = "123456xyz/,+- " 153s 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') 153s 153s axis = 0 153s 153s sign = 1 153s 153s inum = 0 153s 153s for i in range(0,numpy.subtract(len( j),1)+1,1): 153s c = j[i] 153s if c not in joneschrs: 153s print( 'illegal char in symmetry xyz') 153s 153s 153s if c==' ': 153s continue 153s 153s 153s if c==',': 153s axis = drel_runtime.aug_add(axis,1) 153s inum = 0 153s 153s sign = 1 153s 153s 153s elif c=='+': 153s sign = drel_runtime.drel_dot(+1,1) 153s 153s elif c=='-': 153s sign = drel_runtime.drel_dot(-1,1) 153s 153s elif c=='x': 153s s[axis,0] = sign 153s 153s elif c=='y': 153s s[axis,1] = sign 153s 153s elif c=='z': 153s s[axis,2] = sign 153s 153s else: 153s if inum==0: 153s m = int( c) 153s 153s if inum==1 and c!='/': 153s print( 'illegal num in symmetry xyz') 153s 153s 153s if inum==2: 153s n = int( c) 153s if n==5: 153s print( 'illegal translation in symmetry xyz') 153s 153s 153s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 153s 153s sign = 1 153s 153s 153s 153s inum = drel_runtime.aug_add(inum,1) 153s 153s 153s 153s 153s 153s SeitzFromJones = s 153s 153s 153s return SeitzFromJones 153s 153s All recursive calls will set allow_defaults to False 153s Recursion watch: call stack: ['model_site'] 153s Aliases for model_site: [] 153s **Tried pullbacks, obtained for MODEL {} 153s Executing function for model_site: 153s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 153s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 153s _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)'] 153s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 153s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 153s Executing function for _atom_site.fract_xyz: 153s _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)'] 153s _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)'] 153s _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)'] 153s Function passed variables 0.5505 0.6374 0.1605 153s Function passed variables 0.4009 0.5162 0.229 153s Function passed variables 0.2501 0.5707 0.6014 153s Function passed variables 0.417 0.693 0.4954 153s Function passed variables 0.3145 0.6704 0.6425 153s Function passed variables 0.2789 0.7488 0.8378 153s Function passed variables 0.3417 0.8529 0.8859 153s Function passed variables 0.4445 0.8778 0.7425 153s Function passed variables 0.4797 0.7975 0.5487 153s Function passed variables 0.4549 0.6092 0.2873 153s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 153s _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'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s 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']} 153s 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]] 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 153s Aliases for _atom_sites_cartn_transform.matrix: [] 153s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 153s Executing function for _atom_sites_cartn_transform.matrix: 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 153s Aliases for _atom_sites_cartn_transform.mat_11: [] 153s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 153s Executing function for _atom_sites_cartn_transform.mat_11: 153s _cell.length_a: is_value False provide_value True value '11.520(12)' 153s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 153s Multiply 11.52 and 0.9998942911478927 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 153s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 153s Executing function for _cell.reciprocal_angle_gamma: 153s _cell.angle_alpha: is_value False provide_value True value '90.00000' 153s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 153s Multiply 6.123233995736766e-17 and -0.014539825647274367 153s _cell.angle_gamma: is_value False provide_value True value '90.00000' 153s _cell.angle_alpha: is_value False provide_value True value '90.00000' 153s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 153s Multiply 1.0 and 0.9998942911478927 153s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 153s Multiply 11.518782234023725 and 1.0 153s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 153s Aliases for _atom_sites_cartn_transform.mat_12: [] 153s Executing function for _atom_sites_cartn_transform.mat_12: 153s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 153s Aliases for _atom_sites_cartn_transform.mat_13: [] 153s Executing function for _atom_sites_cartn_transform.mat_13: 153s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 153s Aliases for _atom_sites_cartn_transform.mat_21: [] 153s Executing function for _atom_sites_cartn_transform.mat_21: 153s _cell.length_a: is_value False provide_value True value '11.520(12)' 153s Multiply -1 and 11.52 153s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 153s Multiply -11.52 and 0.9998942911478927 153s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 153s Multiply -11.518782234023725 and -1.6081226496766364e-16 153s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 153s Aliases for _atom_sites_cartn_transform.mat_22: [] 153s Executing function for _atom_sites_cartn_transform.mat_22: 153s _cell.length_b: is_value False provide_value True value '11.210(11)' 153s _cell.angle_alpha: is_value False provide_value True value '90.00000' 153s Multiply 11.21 and 1.0 153s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 153s Aliases for _atom_sites_cartn_transform.mat_23: [] 153s Executing function for _atom_sites_cartn_transform.mat_23: 153s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 153s Aliases for _atom_sites_cartn_transform.mat_31: [] 153s Executing function for _atom_sites_cartn_transform.mat_31: 153s _cell.length_a: is_value False provide_value True value '11.520(12)' 153s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 153s Multiply 11.52 and -0.014539825647274367 153s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 153s Aliases for _atom_sites_cartn_transform.mat_32: [] 153s Executing function for _atom_sites_cartn_transform.mat_32: 153s _cell.length_b: is_value False provide_value True value '11.210(11)' 153s _cell.angle_alpha: is_value False provide_value True value '90.00000' 153s Multiply 11.21 and 6.123233995736766e-17 153s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 153s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 153s Aliases for _atom_sites_cartn_transform.mat_33: [] 153s Executing function for _atom_sites_cartn_transform.mat_33: 153s _cell.length_c: is_value False provide_value True value '4.920(5)' 153s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 153s 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]] 153s 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] 153s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 153s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 153s Executing function for _atom_site.type_symbol: 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s Function passed variables 'o1' 153s Function passed variables 'o2' 153s Function passed variables 'o3' 153s Function passed variables 'c1' 153s Function passed variables 'c2' 153s Function passed variables 'c3' 153s Function passed variables 'c4' 153s Function passed variables 'c5' 153s Function passed variables 'c6' 153s Function passed variables 'c7' 153s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 153s _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'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s 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']} 153s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s Keyed packet: ['o', 0, 15.999, 12.0] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 153s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 153s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 153s Derivation of _atom_type.radius_bond failed, None returned 153s Warning: no way of deriving item model_site, allow_defaults is False 153s All recursive calls will set allow_defaults to True 153s Recursion watch: call stack: ['model_site'] 153s Aliases for model_site: [] 153s **Tried pullbacks, obtained for MODEL {} 153s Executing function for model_site: 153s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 153s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 153s _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)'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s Keyed packet: ['o', 0, 15.999, 12.0] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 153s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 153s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 153s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s 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']} 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 153s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 153s Executing function for _atom_type.radius_contact: 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s Function passed variables 0.74 153s Function passed variables 0.77 153s Function passed variables 0.37 153s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.radius_bond'] 153s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s 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']} 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 153s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 153s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 153s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 153s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 153s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 153s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 153s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 153s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 153s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 153s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 153s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 153s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min']:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 153s 153s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 153s **Tried pullbacks, obtained for geom {} 153s Set _geom.bond_distance_min to derived value 0.2 153s 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]] 153s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 153s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 153s Set _geom.bond_distance_incr to derived value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 153s Aliases for _space_group_symop.r: [] 153s Executing function for _space_group_symop.r: 153s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 153s Aliases for _space_group_symop.seitz_matrix: [] 153s Executing function for _space_group_symop.seitz_matrix: 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s Function passed variables '+x,+y,+z' 153s Multiply 1 and 1 153s Multiply 1 and 1 153s Multiply 1 and 1 153s Function passed variables '1/2-x,1/2+y,-z' 153s Multiply 1 and 1 153s Multiply -1 and 1 153s Multiply 1 and 1 153s Multiply 1 and 1 153s Multiply -1 and 1 153s Function passed variables '-x,-y,-z' 153s Multiply -1 and 1 153s Multiply -1 and 1 153s Multiply -1 and 1 153s Function passed variables '1/2+x,1/2-y,+z' 153s Multiply 1 and 1 153s Multiply 1 and 1 153s Multiply 1 and 1 153s Multiply -1 and 1 153s Multiply 1 and 1 153s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 153s _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'] 153s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 153s 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']} 153s 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]]] 153s 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]] 153s 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]] 153s 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]] 153s 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]] 153s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 153s _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]]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s 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']} 153s 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]]] 153s 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]) 153s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 153s Aliases for _space_group_symop.t: [] 153s Executing function for _space_group_symop.t: 153s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 153s Function passed variables array([[1., 0., 0., 0.], 153s [0., 1., 0., 0.], 153s [0., 0., 1., 0.], 153s [0., 0., 0., 1.]]) 153s Function passed variables array([[-1. , 0. , 0. , 0.5], 153s [ 0. , 1. , 0. , 0.5], 153s [ 0. , 0. , -1. , 0. ], 153s [ 0. , 0. , 0. , 1. ]]) 153s Function passed variables array([[-1., 0., 0., 0.], 153s [ 0., -1., 0., 0.], 153s [ 0., 0., -1., 0.], 153s [ 0., 0., 0., 1.]]) 153s Function passed variables array([[ 1. , 0. , 0. , 0.5], 153s [ 0. , -1. , 0. , 0.5], 153s [ 0. , 0. , 1. , 0. ], 153s [ 0. , 0. , 0. , 1. ]]) 153s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 153s _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]]] 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s 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']} 153s 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]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 153s 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]] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[ 1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 153s _geom.bond_distance_incr: is_value True provide_value True value 0.2 153s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 153s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 153s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[1., 0., 0.], 153s [0., 1., 0.], 153s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., 1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 153s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 153s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 153s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 153s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 153s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 153s Multiply array([[-1., 0., 0.], 153s [ 0., -1., 0.], 153s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 153s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s 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]] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s 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]] 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 154s _geom.bond_distance_incr: is_value True provide_value True value 0.2 154s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 154s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 154s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[1., 0., 0.], 154s [0., 1., 0.], 154s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., 1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[-1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 154s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 154s Multiply array([[ 1., 0., 0.], 154s [ 0., -1., 0.], 154s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 154s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 154s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 154s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 154s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 154s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 154s Adding _model_site.label, found pre-existing names: [] 154s _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'] 154s _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'] 154s _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'] 154s 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']} 154s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 154s _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'] 154s _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'] 154s 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']} 154s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 154s _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'] 154s _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]] 154s 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']} 154s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.fract_xyz', '_model_site.symop', '_model_site.label'] 154s _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]] 154s _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]] 154s 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']} 154s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.fract_xyz', '_model_site.symop', '_model_site.label', '_model_site.cartn_xyz'] 154s _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]] 154s _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] 154s 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']} 154s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.fract_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 154s _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]] 154s _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] 154s 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']} 154s Adding _model_site.index, found pre-existing names: ['_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 154s _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] 154s 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 154s _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] 154s 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']} 154s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_contact', '_model_site.index', '_model_site.fract_xyz', '_model_site.symop', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 154s _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] 154s 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 154s _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] 154s 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']} 154s Fixing item order for [] 154s 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]} 154s **Updated block: 154s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 154s _chemical_formula.weight: is_value False provide_value False value '132.07' 154s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 154s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 154s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 154s _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'] 154s _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]]] 154s _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]]] 154s _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]] 154s _cell.length_a: is_value False provide_value False value '11.520(12)' 154s _cell.length_b: is_value False provide_value False value '11.210(11)' 154s _cell.length_c: is_value False provide_value False value '4.920(5)' 154s _cell.angle_alpha: is_value False provide_value False value '90.00000' 154s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 154s _cell.angle_gamma: is_value False provide_value False value '90.00000' 154s _cell.volume: is_value False provide_value False value '635.3' 154s _cell.formula_units_z: is_value False provide_value False value '4' 154s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 154s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 154s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 154s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 154s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 154s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 154s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 154s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 154s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 154s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 154s Turning [0.74, 0.77, 0.37] into string 154s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 154s Turning [1.99, 2.02, 1.62] into string 154s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 154s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 154s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 154s _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'] 154s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 154s _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'] 154s _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]] 154s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 154s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _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)'] 154s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 154s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 154s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 154s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 154s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 154s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 154s Turning 90.00000000000001 into string 154s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 154s Turning 11.518782234023725 into string 154s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 154s Turning 0.0 into string 154s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 154s Turning 0.0 into string 154s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 154s Turning 1.8523614607226397e-15 into string 154s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 154s Turning 11.21 into string 154s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 154s Turning 0.0 into string 154s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 154s Turning -0.1674987914566007 into string 154s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 154s Turning 6.864145309220915e-16 into string 154s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 154s Turning 4.92 into string 154s _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]] 154s _geom.bond_distance_min: is_value True provide_value False value 0.2 154s Turning 0.2 into string 154s _geom.bond_distance_incr: is_value True provide_value False value 0.2 154s Turning 0.2 into string 154s _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'] 154s _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'] 154s _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]] 154s _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]] 154s _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] 154s 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 154s _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] 154s 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 154s _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] 154s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 154s _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] 154s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 154s 154s _chemical_formula.sum 'C7 H6 O3' 154s _chemical_formula.weight 132.07 154s _space_group.crystal_system monoclinic 154s _space_group.name_H-M_full P_1_21/a_1 154s _space_group.name_Hall -p_2yab 154s loop_ 154s _space_group_symop.operation_xyz 154s _space_group_symop.seitz_matrix 154s _space_group_symop.r 154s _space_group_symop.t 154s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 154s [0.0 1.0 0.0 0.0] 154s [0.0 0.0 1.0 0.0] 154s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 154s [0.0 1.0 0.0] 154s [0.0 0.0 1.0]] [0.0 0.0 0.0] 154s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 154s [0.0 1.0 0.0 0.5] 154s [0.0 0.0 -1.0 0.0] 154s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 154s [0.0 1.0 0.0] 154s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 154s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 154s [0.0 -1.0 0.0 0.0] 154s [0.0 0.0 -1.0 0.0] 154s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 154s [0.0 -1.0 0.0] 154s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 154s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 154s [0.0 -1.0 0.0 0.5] 154s [0.0 0.0 1.0 0.0] 154s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 154s [0.0 -1.0 0.0] 154s [0.0 0.0 1.0]] [0.5 0.5 0.0] 154s _cell.length_a 11.520(12) 154s _cell.length_b 11.210(11) 154s _cell.length_c 4.920(5) 154s _cell.angle_alpha 90.00000 154s _cell.angle_beta 90.8331(5) 154s _cell.angle_gamma 90.00000 154s _cell.volume 635.3 154s _cell.formula_units_Z 4 154s _exptl_crystal.density_diffrn 1.444 154s _exptl_crystal.density_meas 1.234 154s _diffrn_radiation.type 'Cu K\a' 154s loop_ 154s _diffrn_radiation_wavelength.id 154s _diffrn_radiation_wavelength.value 154s lambda1 1.5418 154s loop_ 154s _atom_type.symbol 154s _atom_type.oxidation_number 154s _atom_type.atomic_mass 154s _atom_type.number_in_cell 154s _atom_type.radius_bond 154s _atom_type.radius_contact 154s O 0 15.999 12 0.74 1.99 154s C 0 12.011 28 0.77 2.02 154s H 0 1.008 24 0.37 1.62 154s loop_ 154s _atom_type_scat.symbol 154s _atom_type_scat.dispersion_real 154s _atom_type_scat.dispersion_imag 154s _atom_type_scat.source 154s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 154s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 154s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 154s loop_ 154s _atom_site.label 154s _atom_site.fract_x 154s _atom_site.fract_y 154s _atom_site.fract_z 154s _atom_site.U_iso_or_equiv 154s _atom_site.adp_type 154s _atom_site.occupancy 154s _atom_site.fract_xyz 154s _atom_site.type_symbol 154s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 154s [0.5505 0.6374 0.1605] o 154s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 154s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 154s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 154s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 154s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 154s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 154s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 154s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 154s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 154s loop_ 154s _atom_site_aniso.label 154s _atom_site_aniso.U_11 154s _atom_site_aniso.U_22 154s _atom_site_aniso.U_33 154s _atom_site_aniso.U_12 154s _atom_site_aniso.U_13 154s _atom_site_aniso.U_23 154s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 154s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 154s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 154s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 154s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 154s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 154s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 154s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 154s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 154s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 154s loop_ 154s _refln.index_h 154s _refln.index_k 154s _refln.index_l 154s _refln.F_meas 154s _refln.F_calc 154s 0 0 3 26.557 23.993 154s 0 1 1 33.109 32.058 154s 1 1 1 9.008 6.604 154s _cell.reciprocal_angle_gamma 90.00000000000001 154s _atom_sites_cartn_transform.mat_11 11.518782234023725 154s _atom_sites_cartn_transform.mat_12 0.0 154s _atom_sites_cartn_transform.mat_13 0.0 154s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 154s _atom_sites_cartn_transform.mat_22 11.21 154s _atom_sites_cartn_transform.mat_23 0.0 154s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 154s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 154s _atom_sites_cartn_transform.mat_33 4.92 154s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 154s [1.8523614607226397e-15 11.21 0.0] 154s [-0.1674987914566007 6.864145309220915e-16 154s 4.92]] 154s _geom.bond_distance_min 0.2 154s _geom.bond_distance_incr 0.2 154s loop_ 154s _model_site.label 154s _model_site.symop 154s _model_site.fract_xyz 154s _model_site.Cartn_xyz 154s _model_site.radius_bond 154s _model_site.radius_contact 154s _model_site.index 154s _model_site.mole_index 154s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 154s 7.145254000000001 154s 0.6974519153031418] 0.74 1.99 154s 1 1 154s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 154s 1.3373207997663927] 0.77 2.02 2 1 154s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 154s 1.0595297345050492] 0.74 1.99 3 1 154s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 154s 2.367521003962598] 0.77 2.02 4 1 154s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 154s 3.1084216300868994] 0.77 2.02 5 1 154s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 154s 2.619254829738269] 0.77 2.02 6 1 154s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 154s 2.916996552256705] 0.74 1.99 7 1 154s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 154s 4.075260587062754] 0.77 2.02 8 1 154s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 154s 3.578646787197542] 0.77 2.02 9 1 154s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 154s 4.30139366295928] 0.77 2.02 10 1 154s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 154s 1.0595297345050492] 0.74 1.99 11 2 154s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 154s 2.916996552256705] 0.74 1.99 12 3 154s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 154s 2.367521003962598] 0.77 2.02 13 4 154s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 154s 3.1084216300868994] 0.77 2.02 14 5 154s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 154s 4.075260587062754] 0.77 2.02 15 6 154s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 154s 4.30139366295928] 0.77 2.02 16 7 154s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 154s 3.578646787197542] 0.77 2.02 17 8 154s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 154s 2.619254829738269] 0.77 2.02 18 9 154s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 156s 1.3373207997663927] 0.77 2.02 19 10 . 156s CIF_CORE3.0.06 is a DDLm dictionary 156s Import mode All applied to following frames 156s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 156s TEMPL_ATTR1.4.08 is a DDLm dictionary 156s Import mode All applied to following frames 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 156s COM_VAL1.4.05 is a DDLm dictionary 156s Import mode All applied to following frames 156s [] 156s Loopable cats:[] 156s Expansion list:{} 156s Expansion cat/obj values: {} 156s Keys for categories{} 156s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 156s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 156s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 157s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 157s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 157s Doing full dictionary initialisation 157s Target id: geom_angle 157s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 157s dmin = ciffile['_geom.bond_distance_min'] 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for i in __loop_range1: 157s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for j in __loop_range2: 157s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 157s continue 157s 157s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 157s 157s d1 = numpy.linalg.norm( v1) 157s 157s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 157s continue 157s 157s 157s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 157s 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s __loop_range3 = [a for a in __loop_range3 if a > j] 157s for k in __loop_range3: 157s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 157s continue 157s 157s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 157s 157s d2 = numpy.linalg.norm( v2) 157s 157s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 157s continue 157s 157s 157s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 157s 157s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 157s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 157s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 157s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 157s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 157s 157s 157s 157s 157s 157s 157s 157s 157s Target id: _model_site.radius_contact 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Target id: _diffrn_reflns_transf_matrix.tij 157s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 157s Target id: _atom_site.site_symmetry_multiplicity 157s Found explicit loop category alias: a for atom_site 157s Target id: _diffrn_refln.hkl 157s Found explicit loop category alias: a for diffrn_refln 157s Target id: geom_torsion 157s Syntax error at position 1410, line 13166 token =, value = 157s Surrounding text: .atom_site_label_1 = m1.label 157s .atom_site_label_2 *= m2.label 157s .atom_site_label_3 = m3.label 157s 157s Syntax error in method for geom_torsion; leaving as is 157s ("", 'SyntaxError()') 157s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 157s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 157s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 157s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 157s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 157s tok = call_errorfunc(self.errorfunc, errtoken, self) 157s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 157s r = errorfunc(token) 157s ^^^^^^^^^^^^^^^^ 157s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 157s raise SyntaxError 157s None 157s Target id: _geom_hbond.angle_dha 157s Found explicit loop category alias: a for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _atom_type_scat.dispersion_imag 157s Found explicit loop category alias: q for atom_type_scat 157s Target id: _diffrn_standard_refln.hkl 157s Found explicit loop category alias: d for diffrn_standard_refln 157s Target id: _cell.convert_uij_to_betaij 157s Found explicit loop category alias: c for cell 157s Target id: _refln.f_meas_su 157s Target id: _diffrn_orient_matrix.ubij 157s Found explicit loop category alias: o for diffrn_orient_matrix 157s Target id: _refln.b_calc 157s Target id: _space_group.crystal_system 157s Target id: _atom_sites_cartn_transform.mat_21 157s Target id: _atom_type_scat.dispersion_real 157s Found explicit loop category alias: q for atom_type_scat 157s Target id: _space_group.multiplicity 157s Target id: _cell.reciprocal_length_a 157s Target id: _model_site.adp_matrix_beta 157s Found explicit loop category alias: m for model_site 157s Set sub_subject to atom_site 157s Set sub_subject to space_group_symop 157s Target id: _atom_sites_cartn_transform.mat_23 157s Target id: _model_site.fract_xyz 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _atom_type_scat.dispersion 157s Found explicit loop category alias: s for atom_type_scat 157s Target id: _atom_sites_cartn_transform.mat_33 157s Target id: _refln.f_calc 157s Target id: _cell.reciprocal_angle_beta 157s Found explicit loop category alias: c for cell 157s Target id: _geom_bond.distance 157s Found explicit loop category alias: b for geom_bond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _geom_hbond.distance_ha 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _refln.f_squared_meas 157s Target id: _refln.f_complex 157s Found explicit loop category alias: r for refln 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type_scat 157s Target id: _cell.vector_b 157s Target id: _atom_sites_fract_transform.vector 157s Found explicit loop category alias: t for atom_sites_fract_transform 157s Target id: _cell.reciprocal_vector_a 157s Found explicit loop category alias: c for cell 157s Target id: _cell.convert_uiso_to_uij 157s Found explicit loop category alias: c for cell 157s Target id: _cell.reciprocal_orthogonal_matrix 157s Target id: _cell.metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _cell.orthogonal_matrix 157s Found explicit loop category alias: c for cell 157s Target id: _atom_sites_cartn_transform.matrix 157s Target id: _refln.hkl 157s Found explicit loop category alias: r for refln 157s Target id: _space_group_symop.seitz_matrix 157s Target id: _atom_sites_cartn_transform.mat_13 157s Target id: _atom_site_aniso.type_symbol 157s Target id: _atom_type.number_in_cell 157s Found explicit loop category alias: t for atom_type 157s Target id: _space_group_symop.id 157s Target id: _geom_hbond.distance_da 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _refln.f_squared_calc 157s Target id: _diffrn_orient_refln.hkl 157s Found explicit loop category alias: a for diffrn_orient_refln 157s Target id: _cell.reciprocal_length_c 157s Target id: _cell.reciprocal_vector_c 157s Found explicit loop category alias: c for cell 157s Target id: _cell.atomic_mass 157s Target id: _diffrn_reflns.limit_min 157s Found explicit loop category alias: t for diffrn_reflns 157s Target id: _exptl_crystal.density_diffrn 157s Target id: _refln.a_meas 157s Target id: _atom_site_aniso.matrix_u 157s Found explicit loop category alias: a for atom_site_aniso 157s Target id: _refln.f_meas 157s Target id: geom_contact 157s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 157s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 157s 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_model_site.symop"][__pi2]!='1_555': 157s continue 157s 157s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 157s 157s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 157s 157s label = ciffile["_model_site.label"][__pi2] 157s 157s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_space_group_symop.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s for ns in __loop_range3: 157s 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]) 157s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s tran = list( StarList([i,j,k])) 157s bxyz = drel_runtime.drel_add(axyz,tran) 157s 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 157s 157s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 157s 157s if dradc: 157s continue 157s 157s 157s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 157s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 157s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 157s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 157s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s Target id: _atom_site.tensor_beta 157s Found explicit loop category alias: a for atom_site 157s Target id: _model_site.radius_bond 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Target id: _cell.vector_c 157s Target id: _atom_type_scat.hi_ang_fox_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _atom_site.cartn_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _refln.b_meas 157s Target id: _refln.f_squared_meas_su 157s Target id: _cell.vector_a 157s Target id: _cell.reciprocal_angle_gamma 157s Found explicit loop category alias: c for cell 157s Target id: model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 157s atomlist = list() 157s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_atom_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 157s 157s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 157s 157s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 157s 157s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 157s 157s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 157s 157s 157s molelist = list() 157s dmin = ciffile['_geom.bond_distance_min'] 157s m = 0 157s n = 0 157s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 157s if m1!=0: 157s continue 157s 157s m = drel_runtime.aug_add(m,1) 157s 157s n = drel_runtime.aug_add(n,1) 157s 157s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 157s 157s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 157s 157s while True: 157s connect = "no" 157s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 157s if m2!=m: 157s continue 157s 157s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 157s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_space_group_symop.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for ns in __loop_range2: 157s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 157s bxyz,tran = Closest( axyz,a2,ciffile) 157s 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 157s 157s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 157s 157s if d>dmin and d %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_atom_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 157s if type not in typelist: 157s typelist = drel_runtime.aug_append(typelist,type) 157s 157s 157s 157s for type in copy(typelist): 157s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 157s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 157s 157s 157s 157s Target id: _exptl_crystal.f_000 157s Target id: _geom_contact.distance 157s Found explicit loop category alias: c for geom_contact 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _model_site.adp_eigen_system 157s Target id: geom_bond 157s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 157s dmin = ciffile['_geom.bond_distance_min'] 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for i in __loop_range1: 157s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for j in __loop_range2: 157s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 157s continue 157s 157s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 157s 157s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 157s continue 157s 157s 157s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 157s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 157s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 157s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 157s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 157s 157s 157s 157s 157s 157s 157s Target id: _atom_type.radius_contact 157s Target id: _refln.phase_calc 157s Target id: _refine_diff.density_max 157s Target id: _space_group_symop.r 157s Target id: _exptl_crystal_face.hkl 157s Found explicit loop category alias: f for exptl_crystal_face 157s Target id: _refine_ls.f_calc_precision 157s Target id: _cell.reciprocal_length_b 157s Target id: _diffrn_reflns.limit_max 157s Found explicit loop category alias: t for diffrn_reflns 157s Target id: _refln.sin_theta_over_lambda 157s Found explicit loop category alias: r for refln 157s Target id: _atom_sites_cartn_transform.mat_12 157s Target id: _refine_ls.r_factor_all 157s Target id: _refln.d_spacing 157s Target id: _cell.reciprocal_metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _atom_type.key 157s Target id: _atom_sites_fract_transform.matrix 157s Found explicit loop category alias: a for atom_sites_fract_transform 157s Target id: _atom_type_scat.cromer_mann_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _display_colour.rgb 157s Found explicit loop category alias: c for display_colour 157s Target id: _atom_sites_cartn_transform.vector 157s Target id: _refln.form_factor_table 157s Found explicit loop category alias: r for refln 157s Target id: _geom_hbond.distance_dh 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _geom_angle.value 157s Found explicit loop category alias: a for geom_angle 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _refine_diff.density_min 157s Target id: _atom_sites_cartn_transform.mat_22 157s Target id: _atom_sites_cartn_transform.mat_11 157s Target id: _model_site.type_symbol 157s Target id: _reflns_shell.d_res_limits 157s Found explicit loop category alias: s for reflns_shell 157s Target id: _model_site.cartn_xyz 157s Found explicit loop category alias: m for model_site 157s Target id: _cell.volume 157s Found explicit loop category alias: c for cell 157s Target id: _reflns.limit_max 157s Found explicit loop category alias: t for reflns 157s Target id: _cell.reciprocal_vector_b 157s Found explicit loop category alias: c for cell 157s Target id: _refln.a_calc 157s Target id: _atom_site.type_symbol 157s Target id: _atom_sites_cartn_transform.mat_31 157s Target id: _refine_diff.density_rms 157s Target id: _atom_site.fract_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _atom_site_aniso.matrix_b 157s Found explicit loop category alias: a for atom_site_aniso 157s Target id: _exptl_crystal.colour 157s Target id: _reflns.limit_min 157s Found explicit loop category alias: t for reflns 157s Target id: _space_group_symop.t 157s Target id: _atom_sites_cartn_transform.mat_32 157s 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 }"] 157s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 157s 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 }'] 157s 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 }'] 157s 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 }"] 157s 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 }"] 157s 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 }'] 157s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 157s def SymKey (s,ciffile): 157s if s=='.': 157s n = 1 157s 157s else: 157s n = int( s[0]) 157s 157s SymKey = n 157s 157s 157s return SymKey 157s 157s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 157s def AtomType (s,ciffile): 157s m = len( s) 157s n = 1 157s 157s if m>1 and s[1] not in '0123456789': 157s n = 2 157s 157s 157s if m>2 and s[2] in '+-': 157s n = 3 157s 157s 157s if m>3 and s[3] in '+-': 157s n = 4 157s 157s 157s AtomType = s[0:n] 157s 157s 157s return AtomType 157s 157s Set sub_subject to space_group_symop 157s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 157s def SymEquiv (c,x,ciffile): 157s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 157s 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)) 157s 157s 157s return SymEquiv 157s 157s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 157s def Closest (v,w,ciffile): 157s d = numpy.subtract(v,w) 157s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 157s 157s Closest = list( [drel_runtime.drel_add(v,t),t]) 157s 157s 157s return Closest 157s 157s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 157s def SymLat (s,ciffile): 157s if s[0]==' ': 157s v = StarList([5,5,5]) 157s 157s else: 157s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 157s 157s SymLat = numpy.subtract(v,5) 157s 157s 157s return SymLat 157s 157s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 157s def Symop (n,t,ciffile): 157s d = drel_runtime.drel_add(t,5) 157s 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])) 157s 157s 157s return Symop 157s 157s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 157s def SeitzFromJones (j,ciffile): 157s joneschrs = "123456xyz/,+- " 157s 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') 157s 157s axis = 0 157s 157s sign = 1 157s 157s inum = 0 157s 157s for i in range(0,numpy.subtract(len( j),1)+1,1): 157s c = j[i] 157s if c not in joneschrs: 157s print( 'illegal char in symmetry xyz') 157s 157s 157s if c==' ': 157s continue 157s 157s 157s if c==',': 157s axis = drel_runtime.aug_add(axis,1) 157s inum = 0 157s 157s sign = 1 157s 157s 157s elif c=='+': 157s sign = drel_runtime.drel_dot(+1,1) 157s 157s elif c=='-': 157s sign = drel_runtime.drel_dot(-1,1) 157s 157s elif c=='x': 157s s[axis,0] = sign 157s 157s elif c=='y': 157s s[axis,1] = sign 157s 157s elif c=='z': 157s s[axis,2] = sign 157s 157s else: 157s if inum==0: 157s m = int( c) 157s 157s if inum==1 and c!='/': 157s print( 'illegal num in symmetry xyz') 157s 157s 157s if inum==2: 157s n = int( c) 157s if n==5: 157s print( 'illegal translation in symmetry xyz') 157s 157s 157s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 157s 157s sign = 1 157s 157s 157s 157s inum = drel_runtime.aug_add(inum,1) 157s 157s 157s 157s 157s 157s SeitzFromJones = s 157s 157s 157s return SeitzFromJones 157s 157s _cell.volume: is_value False provide_value False value '635.3' 157s All recursive calls will set allow_defaults to False 157s Recursion watch: call stack: ['_cell.volume'] 157s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 157s Executing function for _cell.volume: 157s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 157s Aliases for _cell.vector_a: [] 158s Executing function for _cell.vector_a:. 158s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 158s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 158s Executing function for _cell.orthogonal_matrix: 158s _cell.length_a: is_value False provide_value True value '11.520(12)' 158s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 158s Multiply 11.52 and 0.9998942911478927 158s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 158s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 158s Executing function for _cell.reciprocal_angle_gamma: 158s _cell.angle_alpha: is_value False provide_value True value '90.00000' 158s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 158s Multiply 6.123233995736766e-17 and -0.014539825647274367 158s _cell.angle_gamma: is_value False provide_value True value '90.00000' 158s _cell.angle_alpha: is_value False provide_value True value '90.00000' 158s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 158s Multiply 1.0 and 0.9998942911478927 158s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 158s Multiply 11.518782234023725 and 1.0 158s _cell.length_a: is_value False provide_value True value '11.520(12)' 158s Multiply -1 and 11.52 158s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 158s Multiply -11.52 and 0.9998942911478927 158s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 158s Multiply -11.518782234023725 and -1.6081226496766364e-16 158s _cell.length_b: is_value False provide_value True value '11.210(11)' 158s _cell.angle_alpha: is_value False provide_value True value '90.00000' 158s Multiply 11.21 and 1.0 158s _cell.length_a: is_value False provide_value True value '11.520(12)' 158s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 158s Multiply 11.52 and -0.014539825647274367 158s _cell.length_b: is_value False provide_value True value '11.210(11)' 158s _cell.angle_alpha: is_value False provide_value True value '90.00000' 158s Multiply 11.21 and 6.123233995736766e-17 158s _cell.length_c: is_value False provide_value True value '4.920(5)' 158s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 158s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 158s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 158s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 158s Aliases for _cell.vector_b: [] 158s Executing function for _cell.vector_b: 158s _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]] 158s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 158s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 158s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 158s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 158s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 158s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 158s Executing function for _cell.vector_c: 158s _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]] 158s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 158s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 158s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 158s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 158s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 158s Set _cell.volume to derived value 635.2977003095574 158s Result: 635.2977003095574 Target: '635.3' 158s CIF_CORE3.0.06 is a DDLm dictionary 158s Import mode All applied to following frames 160s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 160s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 160s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 160s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 160s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_ext.ra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 160s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 160s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 160s Target id: _atom_site.site_symmetry_multiplicity 160s Found explicit loop category alias: a for atom_site 160s Target id: _diffrn_refln.hkl 160s Found explicit loop category alias: a for diffrn_refln 160s Target id: geom_torsion 160s Syntax error at position 1410, line 19220 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: _geom_hbond.angle_dha 160s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 160s Found explicit loop category alias: d for diffrn_standard_refln 160s Target id: _cell.convert_uij_to_betaij 160s Found explicit loop category alias: c for cell 160s Target id: _refln.f_meas_su 160s Target id: _diffrn_orient_matrix.ubij 160s Found explicit loop category alias: o for diffrn_orient_matrix 160s Target id: _refln.b_calc 160s Target id: _space_group.crystal_system 160s Target id: _atom_sites_cartn_transform.mat_21 160s Target id: _atom_type_scat.dispersion_real 160s Found explicit loop category alias: q for atom_type_scat 160s Target id: _space_group.multiplicity 160s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 160s Target id: _model_site.fract_xyz 160s Found explicit loop category alias: m for model_site 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_site 160s Target id: _atom_type_scat.dispersion 160s Found explicit loop category alias: s for atom_type_scat 160s Target id: _atom_sites_cartn_transform.mat_33 160s Target id: _refln.f_calc 160s Target id: _cell.reciprocal_angle_beta 160s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 160s Target id: _refln.f_complex 160s Found explicit loop category alias: r for refln 160s Found category used as item tag: subscribing 160s Set sub_subject to atom_type_scat 160s Target id: _cell.vector_b 160s Target id: _atom_sites_fract_transform.vector 160s Found explicit loop category alias: t for atom_sites_fract_transform 160s Target id: _cell.reciprocal_vector_a 160s Found explicit loop category alias: c for cell 160s Target id: _cell.convert_uiso_to_uij 160s Found explicit loop category alias: c for cell 160s Target id: _cell.reciprocal_orthogonal_matrix 160s Target id: _cell.metric_tensor 160s Found explicit loop category alias: c for cell 160s Target id: _cell.orthogonal_matrix 160s Found explicit loop category alias: c for cell 160s Target id: _atom_sites_cartn_transform.matrix 160s Target id: _refln.hkl 160s Found explicit loop category alias: r for refln 160s Target id: _space_group_symop.seitz_matrix 160s Target id: _atom_sites_cartn_transform.mat_13 160s Target id: _atom_site_aniso.type_symbol 160s Target id: _atom_type.number_in_cell 160s Found explicit loop category alias: t for atom_type 160s Target id: _space_group_symop.id 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: _refln.f_squared_calc 160s Target id: _diffrn_orient_refln.hkl 160s Found explicit loop category alias: a for diffrn_orient_refln 160s Target id: _cell.reciprocal_length_c 160s Target id: _cell.reciprocal_vector_c 160s Found explicit loop category alias: c for cell 160s Target id: _cell.atomic_mass 160s Target id: _diffrn_reflns.limit_min 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _exptl_crystal.density_diffrn 160s Target id: _refln.a_meas 160s Target id: _atom_site_aniso.matrix_u 160s Found explicit loop category alias: a for atom_site_aniso 160s Target id: _refln.f_meas 160s Target id: geom_contact 160s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 160s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 160s Found explicit loop category alias: a for atom_site 160s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _refln.b_meas 160s Target id: _refln.f_squared_meas_su 160s Target id: _cell.vector_a 160s Target id: _cell.reciprocal_angle_gamma 160s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 160s Target id: _refln.phase_calc 160s Target id: _refine_diff.density_max 160s Target id: _space_group_symop.r 160s Target id: _exptl_crystal_face.hkl 160s Found explicit loop category alias: f for exptl_crystal_face 160s Target id: _refine_ls.f_calc_precision 160s Target id: _cell.reciprocal_length_b 160s Target id: _diffrn_reflns.limit_max 160s Found explicit loop category alias: t for diffrn_reflns 160s Target id: _refln.sin_theta_over_lambda 160s Found explicit loop category alias: r for refln 160s Target id: _atom_sites_cartn_transform.mat_12 160s Target id: _refine_ls.r_factor_all 160s Target id: _refln.d_spacing 160s Target id: _cell.reciprocal_metric_tensor 160s Found explicit loop category alias: c for cell 160s Target id: _atom_type.key 160s Target id: _atom_sites_fract_transform.matrix 160s Found explicit loop category alias: a for atom_sites_fract_transform 160s Target id: _atom_type_scat.cromer_mann_coeffs 160s Found explicit loop category alias: t for atom_type_scat 160s Target id: _display_colour.rgb 160s Found explicit loop category alias: c for display_colour 160s Target id: _atom_sites_cartn_transform.vector 160s Target id: _refln.form_factor_table 160s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 160s Target id: _atom_sites_cartn_transform.mat_22 160s Target id: _atom_sites_cartn_transform.mat_11 160s Target id: _model_site.type_symbol 160s Target id: _reflns_shell.d_res_limits 160s Found explicit loop category alias: s for reflns_shell 160s Target id: _model_site.cartn_xyz 160s Found explicit loop category alias: m for model_site 160s Target id: _cell.volume 160s Found explicit loop category alias: c for cell 160s Target id: _reflns.limit_max 160s Found explicit loop category alias: t for reflns 160s Target id: _cell.reciprocal_vector_b 160s Found explicit loop category alias: c for cell 160s Target id: _refln.a_calc 160s Target id: _atom_site.type_symbol 160s Target id: _atom_sites_cartn_transform.mat_31 160s Target id: _refine_diff.density_rms 160s Target id: _atom_site.fract_xyz 160s Found explicit loop category alias: a for atom_site 160s Target id: _atom_site_aniso.matrix_b 160s Found explicit loop category alias: a for atom_site_aniso 160s Target id: _exptl_crystal.colour 160s Target id: _reflns.limit_min 160s Found explicit loop category alias: t for reflns 160s Target id: _space_group_symop.t 160s Target id: _atom_sites_cartn_transform.mat_32 160s 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 }"] 160s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 160s 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 }'] 160s 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 }'] 160s 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 }"] 160s 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 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 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 '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 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 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 '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 '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 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 _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 161s All recursive calls will set allow_defaults to False 161s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 161s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 161s Executing function for _exptl_crystal.density_diffrn: 161s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 161s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 161s Executing function for _cell.atomic_mass: 161s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 161s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol'] 161s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s Multiply 12.0 and 15.999 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s Multiply 28.0 and 12.011 161s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 161s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 161s Multiply 24.0 and 1.008 161s Set _cell.atomic_mass to derived value 552.488 161s Multiply 1.6605 and 552.488 161s _cell.volume: is_value False provide_value True value '635.3' 161s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 161s Result: 1.4440521391468601 Target: '1.444' 161s CIF_CORE3.0.06 is a DDLm dictionary 161s Import mode All applied to following frames 162s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 162s TEMPL_ATTR1.4.08 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 162s COM_VAL1.4.05 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:[] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{} 162s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 162s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 162s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 162s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 162s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 162s Doing full dictionary initialisation 162s Target id: geom_angle 162s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d1 = numpy.linalg.norm( v1) 162s 162s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 162s 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s __loop_range3 = [a for a in __loop_range3 if a > j] 162s for k in __loop_range3: 162s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 162s continue 162s 162s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 162s 162s d2 = numpy.linalg.norm( v2) 162s 162s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 162s continue 162s 162s 162s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 162s 162s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 162s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 162s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _model_site.radius_contact 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _diffrn_reflns_transf_matrix.tij 162s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 162s Target id: _atom_site.site_symmetry_multiplicity 162s Found explicit loop category alias: a for atom_site 162s Target id: _diffrn_refln.hkl 162s Found explicit loop category alias: a for diffrn_refln 162s Target id: geom_torsion 162s Syntax error at position 1410, line 25274 token =, value = 162s Surrounding text: .atom_site_label_1 = m1.label 162s .atom_site_label_2 *= m2.label 162s .atom_site_label_3 = m3.label 162s 162s Syntax error in method for geom_torsion; leaving as is 162s ("", 'SyntaxError()') 162s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 162s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 162s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 162s tok = call_errorfunc(self.errorfunc, errtoken, self) 162s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 162s r = errorfunc(token) 162s ^^^^^^^^^^^^^^^^ 162s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 162s raise SyntaxError 162s None 162s Target id: _geom_hbond.angle_dha 162s Found explicit loop category alias: a for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _atom_type_scat.dispersion_imag 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _diffrn_standard_refln.hkl 162s Found explicit loop category alias: d for diffrn_standard_refln 162s Target id: _cell.convert_uij_to_betaij 162s Found explicit loop category alias: c for cell 162s Target id: _refln.f_meas_su 162s Target id: _diffrn_orient_matrix.ubij 162s Found explicit loop category alias: o for diffrn_orient_matrix 162s Target id: _refln.b_calc 162s Target id: _space_group.crystal_system 162s Target id: _atom_sites_cartn_transform.mat_21 162s Target id: _atom_type_scat.dispersion_real 162s Found explicit loop category alias: q for atom_type_scat 162s Target id: _space_group.multiplicity 162s Target id: _cell.reciprocal_length_a 162s Target id: _model_site.adp_matrix_beta 162s Found explicit loop category alias: m for model_site 162s Set sub_subject to atom_site 162s Set sub_subject to space_group_symop 162s Target id: _atom_sites_cartn_transform.mat_23 162s Target id: _model_site.fract_xyz 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _atom_type_scat.dispersion 162s Found explicit loop category alias: s for atom_type_scat 162s Target id: _atom_sites_cartn_transform.mat_33 162s Target id: _refln.f_calc 162s Target id: _cell.reciprocal_angle_beta 162s Found explicit loop category alias: c for cell 162s Target id: _geom_bond.distance 162s Found explicit loop category alias: b for geom_bond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _geom_hbond.distance_ha 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refln.f_squared_meas 162s Target id: _refln.f_complex 162s Found explicit loop category alias: r for refln 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type_scat 162s Target id: _cell.vector_b 162s Target id: _atom_sites_fract_transform.vector 162s Found explicit loop category alias: t for atom_sites_fract_transform 162s Target id: _cell.reciprocal_vector_a 162s Found explicit loop category alias: c for cell 162s Target id: _cell.convert_uiso_to_uij 162s Found explicit loop category alias: c for cell 162s Target id: _cell.reciprocal_orthogonal_matrix 162s Target id: _cell.metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _cell.orthogonal_matrix 162s Found explicit loop category alias: c for cell 162s Target id: _atom_sites_cartn_transform.matrix 162s Target id: _refln.hkl 162s Found explicit loop category alias: r for refln 162s Target id: _space_group_symop.seitz_matrix 162s Target id: _atom_sites_cartn_transform.mat_13 162s Target id: _atom_site_aniso.type_symbol 162s Target id: _atom_type.number_in_cell 162s Found explicit loop category alias: t for atom_type 162s Target id: _space_group_symop.id 162s Target id: _geom_hbond.distance_da 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refln.f_squared_calc 162s Target id: _diffrn_orient_refln.hkl 162s Found explicit loop category alias: a for diffrn_orient_refln 162s Target id: _cell.reciprocal_length_c 162s Target id: _cell.reciprocal_vector_c 162s Found explicit loop category alias: c for cell 162s Target id: _cell.atomic_mass 162s Target id: _diffrn_reflns.limit_min 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _exptl_crystal.density_diffrn 162s Target id: _refln.a_meas 162s Target id: _atom_site_aniso.matrix_u 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _refln.f_meas 162s Target id: geom_contact 162s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 162s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 162s 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for __pi2 in __loop_range2: 162s if ciffile["_model_site.symop"][__pi2]!='1_555': 162s continue 162s 162s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 162s 162s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 162s 162s label = ciffile["_model_site.label"][__pi2] 162s 162s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range3 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range3: 162s 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]) 162s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 162s tran = list( StarList([i,j,k])) 162s bxyz = drel_runtime.drel_add(axyz,tran) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 162s 162s if dradc: 162s continue 162s 162s 162s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 162s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 162s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 162s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s 162s Target id: _atom_site.tensor_beta 162s Found explicit loop category alias: a for atom_site 162s Target id: _model_site.radius_bond 162s Found explicit loop category alias: m for model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Target id: _cell.vector_c 162s Target id: _atom_type_scat.hi_ang_fox_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: _atom_site.cartn_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _refln.b_meas 162s Target id: _refln.f_squared_meas_su 162s Target id: _cell.vector_a 162s Target id: _cell.reciprocal_angle_gamma 162s Found explicit loop category alias: c for cell 162s Target id: model_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_type 162s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 162s atomlist = list() 162s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 162s 162s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 162s 162s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 162s 162s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 162s 162s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 162s 162s 162s molelist = list() 162s dmin = ciffile['_geom.bond_distance_min'] 162s m = 0 162s n = 0 162s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 162s if m1!=0: 162s continue 162s 162s m = drel_runtime.aug_add(m,1) 162s 162s n = drel_runtime.aug_add(n,1) 162s 162s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 162s 162s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 162s 162s while True: 162s connect = "no" 162s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 162s if m2!=m: 162s continue 162s 162s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 162s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_space_group_symop.id'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for ns in __loop_range2: 162s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 162s bxyz,tran = Closest( axyz,a2,ciffile) 162s 162s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 162s 162s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 162s 162s if d>dmin and d %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_atom_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 162s if type not in typelist: 162s typelist = drel_runtime.aug_append(typelist,type) 162s 162s 162s 162s for type in copy(typelist): 162s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 162s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 162s 162s 162s 162s Target id: _exptl_crystal.f_000 162s Target id: _geom_contact.distance 162s Found explicit loop category alias: c for geom_contact 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _model_site.adp_eigen_system 162s Target id: geom_bond 162s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 162s dmin = ciffile['_geom.bond_distance_min'] 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range1 = range(len(ciffile[__pycitems[0]])) 162s for i in __loop_range1: 162s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 162s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 162s print('names in cat = %s' % repr(__pyallitems)) 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('names in cat -> %s' % repr(__pycitems)) 162s if len(__pycitems)==0: 162s __pydummy = ciffile['_model_site.label'] 162s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 162s print('After category creation, names in cat ->' + repr(__pycitems)) 162s 162s __loop_range2 = range(len(ciffile[__pycitems[0]])) 162s for j in __loop_range2: 162s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 162s continue 162s 162s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 162s 162s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 162s continue 162s 162s 162s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 162s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 162s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 162s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 162s 162s 162s 162s 162s 162s 162s Target id: _atom_type.radius_contact 162s Target id: _refln.phase_calc 162s Target id: _refine_diff.density_max 162s Target id: _space_group_symop.r 162s Target id: _exptl_crystal_face.hkl 162s Found explicit loop category alias: f for exptl_crystal_face 162s Target id: _refine_ls.f_calc_precision 162s Target id: _cell.reciprocal_length_b 162s Target id: _diffrn_reflns.limit_max 162s Found explicit loop category alias: t for diffrn_reflns 162s Target id: _refln.sin_theta_over_lambda 162s Found explicit loop category alias: r for refln 162s Target id: _atom_sites_cartn_transform.mat_12 162s Target id: _refine_ls.r_factor_all 162s Target id: _refln.d_spacing 162s Target id: _cell.reciprocal_metric_tensor 162s Found explicit loop category alias: c for cell 162s Target id: _atom_type.key 162s Target id: _atom_sites_fract_transform.matrix 162s Found explicit loop category alias: a for atom_sites_fract_transform 162s Target id: _atom_type_scat.cromer_mann_coeffs 162s Found explicit loop category alias: t for atom_type_scat 162s Target id: _display_colour.rgb 162s Found explicit loop category alias: c for display_colour 162s Target id: _atom_sites_cartn_transform.vector 162s Target id: _refln.form_factor_table 162s Found explicit loop category alias: r for refln 162s Target id: _geom_hbond.distance_dh 162s Found explicit loop category alias: g for geom_hbond 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _geom_angle.value 162s Found explicit loop category alias: a for geom_angle 162s Found category used as item tag: subscribing 162s Set sub_subject to atom_site 162s Target id: _refine_diff.density_min 162s Target id: _atom_sites_cartn_transform.mat_22 162s Target id: _atom_sites_cartn_transform.mat_11 162s Target id: _model_site.type_symbol 162s Target id: _reflns_shell.d_res_limits 162s Found explicit loop category alias: s for reflns_shell 162s Target id: _model_site.cartn_xyz 162s Found explicit loop category alias: m for model_site 162s Target id: _cell.volume 162s Found explicit loop category alias: c for cell 162s Target id: _reflns.limit_max 162s Found explicit loop category alias: t for reflns 162s Target id: _cell.reciprocal_vector_b 162s Found explicit loop category alias: c for cell 162s Target id: _refln.a_calc 162s Target id: _atom_site.type_symbol 162s Target id: _atom_sites_cartn_transform.mat_31 162s Target id: _refine_diff.density_rms 162s Target id: _atom_site.fract_xyz 162s Found explicit loop category alias: a for atom_site 162s Target id: _atom_site_aniso.matrix_b 162s Found explicit loop category alias: a for atom_site_aniso 162s Target id: _exptl_crystal.colour 162s Target id: _reflns.limit_min 162s Found explicit loop category alias: t for reflns 162s Target id: _space_group_symop.t 162s Target id: _atom_sites_cartn_transform.mat_32 162s 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 }"] 162s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 162s 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 }'] 162s 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 }'] 162s 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 }"] 162s 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 }"] 162s 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 }'] 162s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 162s def SymKey (s,ciffile): 162s if s=='.': 162s n = 1 162s 162s else: 162s n = int( s[0]) 162s 162s SymKey = n 162s 162s 162s return SymKey 162s 162s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 162s def AtomType (s,ciffile): 162s m = len( s) 162s n = 1 162s 162s if m>1 and s[1] not in '0123456789': 162s n = 2 162s 162s 162s if m>2 and s[2] in '+-': 162s n = 3 162s 162s 162s if m>3 and s[3] in '+-': 162s n = 4 162s 162s 162s AtomType = s[0:n] 162s 162s 162s return AtomType 162s 162s Set sub_subject to space_group_symop 162s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 162s def SymEquiv (c,x,ciffile): 162s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 162s 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)) 162s 162s 162s return SymEquiv 162s 162s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 162s def Closest (v,w,ciffile): 162s d = numpy.subtract(v,w) 162s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 162s 162s Closest = list( [drel_runtime.drel_add(v,t),t]) 162s 162s 162s return Closest 162s 162s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 162s def SymLat (s,ciffile): 162s if s[0]==' ': 162s v = StarList([5,5,5]) 162s 162s else: 162s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 162s 162s SymLat = numpy.subtract(v,5) 162s 162s 162s return SymLat 162s 162s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 162s def Symop (n,t,ciffile): 162s d = drel_runtime.drel_add(t,5) 162s 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])) 162s 162s 162s return Symop 162s 162s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 162s def SeitzFromJones (j,ciffile): 162s joneschrs = "123456xyz/,+- " 162s 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') 162s 162s axis = 0 162s 162s sign = 1 162s 162s inum = 0 162s 162s for i in range(0,numpy.subtract(len( j),1)+1,1): 162s c = j[i] 162s if c not in joneschrs: 162s print( 'illegal char in symmetry xyz') 162s 162s 162s if c==' ': 162s continue 162s 162s 162s if c==',': 162s axis = drel_runtime.aug_add(axis,1) 162s inum = 0 162s 162s sign = 1 162s 162s 162s elif c=='+': 162s sign = drel_runtime.drel_dot(+1,1) 162s 162s elif c=='-': 162s sign = drel_runtime.drel_dot(-1,1) 162s 162s elif c=='x': 162s s[axis,0] = sign 162s 162s elif c=='y': 162s s[axis,1] = sign 162s 162s elif c=='z': 162s s[axis,2] = sign 162s 162s else: 162s if inum==0: 162s m = int( c) 162s 162s if inum==1 and c!='/': 162s print( 'illegal num in symmetry xyz') 162s 162s 162s if inum==2: 162s n = int( c) 162s if n==5: 162s print( 'illegal translation in symmetry xyz') 162s 162s 162s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 162s 162s sign = 1 162s 162s 162s 162s inum = drel_runtime.aug_add(inum,1) 162s 162s 162s 162s 162s 162s SeitzFromJones = s 162s 162s 162s return SeitzFromJones 162s 162s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 162s All recursive calls will set allow_defaults to False 162s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 162s Aliases for _model_site.adp_eigen_system: [] 162s Executing function for _model_site.adp_eigen_system: 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 162s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 162s Executing function for _model_site.adp_matrix_beta: 162s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 162s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 162s Function passed variables 'o1' '1_555' 162s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 162s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 162s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 162s Executing function for _space_group_symop.id: 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 Function passed variables 0 162s Function passed variables 1 162s Function passed variables 2 162s Function passed variables 3 162s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 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.id: is_value True provide_value True value [1, 2, 3, 4] 162s 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']} 162s Set _space_group_symop.id to derived value [1, 2, 3, 4] 162s Test key is [1, 2, 3, 4] 162s Getting packet for key 1 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.id: is_value True provide_value True value [1, 2, 3, 4] 162s Keyed packet: ['+x,+y,+z', 1] 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 162s Aliases for _space_group_symop.R: [] 162s Executing function for _space_group_symop.R: 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 162s Aliases for _space_group_symop.seitz_matrix: [] 162s Executing function for _space_group_symop.seitz_matrix: 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 Function passed variables '+x,+y,+z' 162s Multiply 1 and 1 162s Multiply 1 and 1 162s Multiply 1 and 1 162s Function passed variables '1/2-x,1/2+y,-z' 162s Multiply 1 and 1 162s Multiply -1 and 1 162s Multiply 1 and 1 162s Multiply 1 and 1 162s Multiply -1 and 1 162s Function passed variables '-x,-y,-z' 162s Multiply -1 and 1 162s Multiply -1 and 1 162s Multiply -1 and 1 162s Function passed variables '1/2+x,1/2-y,+z' 162s Multiply 1 and 1 162s Multiply 1 and 1 162s Multiply 1 and 1 162s Multiply -1 and 1 162s Multiply 1 and 1 162s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.id', '_space_group_symop.operation_xyz'] 162s _space_group_symop.id: is_value True provide_value False value [1, 2, 3, 4] 162s Turning [1, 2, 3, 4] into string 162s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 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']} 162s 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]]] 162s 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]] 162s 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]] 162s 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]] 162s 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]] 162s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz'] 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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s 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']} 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.id: is_value True provide_value True value [1, 2, 3, 4] 162s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 162s [0., 1., 0., 0.], 162s [0., 0., 1., 0.], 162s [0., 0., 0., 1.]]), array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]])] 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 162s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 162s Executing function for _atom_site.tensor_beta: 162s _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)'] 162s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s Function passed variables 'o1' 'uani' 0.035 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 162s Aliases for _atom_site_aniso.matrix_u: [] 162s Executing function for _atom_site_aniso.matrix_u: 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 162s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 162s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 162s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 162s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 162s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 162s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 162s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 162s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 162s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 162s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13'] 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 _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]]] 162s 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']} 162s 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]]] 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 162s Aliases for _cell.convert_uij_to_betaij: [] 162s Executing function for _cell.convert_uij_to_betaij: 162s Multiply 1.4142 and 3.141592653589793 162s 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'] 162s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 162s Executing function for _cell.reciprocal_length_a: 162s 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'] 162s Aliases for _cell.reciprocal_vector_a: [] 162s Executing function for _cell.reciprocal_vector_a: 162s 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'] 162s Aliases for _cell.vector_b: [] 162s Executing function for _cell.vector_b: 162s 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'] 162s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 162s Executing function for _cell.orthogonal_matrix: 162s _cell.length_a: is_value False provide_value True value '11.520(12)' 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s Multiply 11.52 and 0.9998942911478927 162s 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'] 162s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 162s Executing function for _cell.reciprocal_angle_gamma: 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s Multiply 6.123233995736766e-17 and -0.014539825647274367 162s _cell.angle_gamma: is_value False provide_value True value '90.00000' 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s Multiply 1.0 and 0.9998942911478927 162s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 162s Multiply 11.518782234023725 and 1.0 162s _cell.length_a: is_value False provide_value True value '11.520(12)' 162s Multiply -1 and 11.52 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s Multiply -11.52 and 0.9998942911478927 162s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 162s Multiply -11.518782234023725 and -1.6081226496766364e-16 162s _cell.length_b: is_value False provide_value True value '11.210(11)' 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s Multiply 11.21 and 1.0 162s _cell.length_a: is_value False provide_value True value '11.520(12)' 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s Multiply 11.52 and -0.014539825647274367 162s _cell.length_b: is_value False provide_value True value '11.210(11)' 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s Multiply 11.21 and 6.123233995736766e-17 162s _cell.length_c: is_value False provide_value True value '4.920(5)' 162s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 162s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 162s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 162s 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'] 162s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 162s Executing function for _cell.vector_c: 162s _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]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 162s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 162s _cell.volume: is_value False provide_value True value '635.3' 162s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 162s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 162s 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'] 162s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 162s Executing function for _cell.reciprocal_length_b: 162s 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'] 162s Aliases for _cell.reciprocal_vector_b: [] 162s Executing function for _cell.reciprocal_vector_b: 162s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 162s 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'] 162s Aliases for _cell.vector_a: [] 162s Executing function for _cell.vector_a: 162s _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]] 162s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 162s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 162s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 162s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 162s _cell.volume: is_value False provide_value True value '635.3' 162s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 162s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 162s 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'] 162s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 162s Executing function for _cell.reciprocal_length_c: 162s 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'] 162s Aliases for _cell.reciprocal_vector_c: [] 162s Executing function for _cell.reciprocal_vector_c: 162s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 162s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 162s _cell.volume: is_value False provide_value True value '635.3' 162s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 162s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 162s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 162s [0. , 0.08920574, 0. ], 162s [0. , 0. , 0.20327278]]) 162s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Multiply matrix([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 162s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 162s [-0.00317061, 0.01307879, -0.00277429], 162s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'o2' 'uiso' 0.033 None 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 162s Aliases for _cell.convert_uiso_to_uij: [] 162s Executing function for _cell.convert_uiso_to_uij: 162s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 162s 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'] 162s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 162s Executing function for _cell.reciprocal_angle_beta: 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s _cell.angle_gamma: is_value False provide_value True value '90.00000' 162s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s _cell.angle_gamma: is_value False provide_value True value '90.00000' 162s Multiply 1.0 and 1.0 162s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 162s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 162s 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'] 162s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 162s Executing function for _cell.reciprocal_angle_alpha: 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s _cell.angle_gamma: is_value False provide_value True value '90.00000' 162s Multiply -0.014539825647274367 and 6.123233995736766e-17 162s _cell.angle_alpha: is_value False provide_value True value '90.00000' 162s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 162s _cell.angle_gamma: is_value False provide_value True value '90.00000' 162s Multiply 0.9998942911478927 and 1.0 162s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 162s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 162s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 162s 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]] 162s 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]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 162s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 162s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 162s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 162s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 162s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'o3' 'uani' 0.043 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 162s [-0.003, 0.033, -0.007], 162s [ 0.018, -0.007, 0.064]]) 162s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 162s [-0.00118898, 0.01307879, -0.00277429], 162s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c1' 'uani' 0.029 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 162s [ 0. , 0.036, -0.004], 162s [ 0.005, -0.004, 0.023]]) 162s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 162s [ 0. , 0.01426777, -0.00158531], 162s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c2' 'uani' 0.031 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 162s [ 0.003, 0.032, -0.007], 162s [ 0.003, -0.007, 0.035]]) 162s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 162s [ 0.00118898, 0.01268246, -0.00277429], 162s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c3' 'uani' 0.04 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 162s [ 0.011, 0.041, -0.01 ], 162s [ 0.003, -0.01 , 0.035]]) 162s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 162s [ 0.0043596 , 0.0162494 , -0.00396327], 162s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c4' 'uani' 0.045 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 162s [ 0.014, 0.034, -0.01 ], 162s [-0.006, -0.01 , 0.045]]) 162s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 162s [ 0.00554858, 0.01347511, -0.00396327], 162s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c5' 'uani' 0.045 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 162s [ 0.011, 0.042, -0.01 ], 162s [-0.002, -0.01 , 0.035]]) 162s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 162s [ 0.0043596 , 0.01664573, -0.00396327], 162s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c6' 'uani' 0.038 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 162s [ 0.003, 0.026, -0.005], 162s [-0.002, -0.005, 0.044]]) 162s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 162s [ 0.00118898, 0.0103045 , -0.00198163], 162s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Function passed variables 'c7' 'uani' 0.029 None 162s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 162s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 162s _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)'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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]]] 162s _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]] 162s Multiply array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 162s [ 0.005, 0.028, -0.002], 162s [ 0.006, -0.002, 0.031]]) 162s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 162s [ 0.00198163, 0.01109715, -0.00079265], 162s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 162s [0. , 0.39632687, 0. ], 162s [0. , 0. , 0.90310853]]) 162s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 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.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 162s 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']} 162s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 162s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 162s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 162s [-0.00122291, 0.00518347, -0.00250548], 162s [ 0.00592163, -0.00250548, 0.03507102]])] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 162s [-0.00122291, 0.00518347, -0.00250548], 162s [ 0.00592163, -0.00250548, 0.03507102]]) 162s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 162s Aliases for _space_group_symop.RT: [] 162s Executing function for _space_group_symop.RT: 162s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Function passed variables array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) 162s Function passed variables array([[-1., 0., 0.], 162s [ 0., 1., 0.], 162s [ 0., 0., -1.]]) 162s Function passed variables array([[-1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., -1.]]) 162s Function passed variables array([[ 1., 0., 0.], 162s [ 0., -1., 0.], 162s [ 0., 0., 1.]]) 162s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 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.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s 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']} 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.id: is_value True provide_value True value [1, 2, 3, 4] 162s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 162s [0., 1., 0., 0.], 162s [0., 0., 1., 0.], 162s [0., 0., 0., 1.]]), array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]), array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]])] 162s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 162s [-0.00122291, 0.00518347, -0.00250548], 162s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) 162s Function passed variables 'o2' '1_555' 162s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 162s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 162s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 162s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 162s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 162s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 162s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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)'] 162s _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]]] 162s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 162s [-0.008, 0.031, -0.01 ], 162s [ 0.015, -0.01 , 0.04 ]])] 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.id: is_value True provide_value True value [1, 2, 3, 4] 162s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [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 True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 162s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 162s [0., 1., 0., 0.], 162s [0., 0., 1., 0.], 162s [0., 0., 0., 1.]]), array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]), array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]])] 162s Multiply array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 162s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 162s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 162s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 162s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 162s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 162s [0., 1., 0.], 162s [0., 0., 1.]]) 162s Adding _model_site.adp_matrix_beta, 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'] 162s _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]]] 164s 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']}. 164s 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]]] 164s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 164s _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]] 164s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 164s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 164s [-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]] 164s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 164s [-0.01370887, 0.05810675, -0.02808647], 164s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 164s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 164s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 164s Multiply 2 and 9.869604401089358 164s 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]] 164s _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]] 164s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 164s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 164s [-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]] 164s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 164s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 164s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 164s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 164s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 164s Multiply 2 and 9.869604401089358 164s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 164s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 164s _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]]] 164s 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']} 164s 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]]] 164s 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]]] 164s CIF_CORE3.0.06 is a DDLm dictionary 164s Import mode All applied to following frames 165s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 165s TEMPL_ATTR1.4.08 is a DDLm dictionary 165s Import mode All applied to following frames 165s [] 165s Loopable cats:[] 165s Expansion list:{} 165s Expansion cat/obj values: {} 165s Keys for categories{} 165s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 165s COM_VAL1.4.05 is a DDLm dictionary 165s Import mode All applied to following frames 165s [] 165s Loopable cats:[] 165s Expansion list:{} 165s Expansion cat/obj values: {} 165s Keys for categories{} 165s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 165s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 165s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 165s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 165s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 165s Doing full dictionary initialisation 165s Target id: geom_angle 165s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 165s dmin = ciffile['_geom.bond_distance_min'] 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d1 = numpy.linalg.norm( v1) 165s 165s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 165s 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s __loop_range3 = [a for a in __loop_range3 if a > j] 165s for k in __loop_range3: 165s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 165s continue 165s 165s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d2 = numpy.linalg.norm( v2) 165s 165s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 165s continue 165s 165s 165s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 165s 165s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 165s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 165s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s Target id: _model_site.radius_contact 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Target id: _diffrn_reflns_transf_matrix.tij 165s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 165s Target id: _atom_site.site_symmetry_multiplicity 165s Found explicit loop category alias: a for atom_site 165s Target id: _diffrn_refln.hkl 165s Found explicit loop category alias: a for diffrn_refln 165s Target id: geom_torsion 165s Syntax error at position 1410, line 31328 token =, value = 165s Surrounding text: .atom_site_label_1 = m1.label 165s .atom_site_label_2 *= m2.label 165s .atom_site_label_3 = m3.label 165s 165s Syntax error in method for geom_torsion; leaving as is 165s ("", 'SyntaxError()') 165s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 165s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 165s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 165s tok = call_errorfunc(self.errorfunc, errtoken, self) 165s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 165s r = errorfunc(token) 165s ^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 165s raise SyntaxError 165s None 165s Target id: _geom_hbond.angle_dha 165s Found explicit loop category alias: a for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _atom_type_scat.dispersion_imag 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _diffrn_standard_refln.hkl 165s Found explicit loop category alias: d for diffrn_standard_refln 165s Target id: _cell.convert_uij_to_betaij 165s Found explicit loop category alias: c for cell 165s Target id: _refln.f_meas_su 165s Target id: _diffrn_orient_matrix.ubij 165s Found explicit loop category alias: o for diffrn_orient_matrix 165s Target id: _refln.b_calc 165s Target id: _space_group.crystal_system 165s Target id: _atom_sites_cartn_transform.mat_21 165s Target id: _atom_type_scat.dispersion_real 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _space_group.multiplicity 165s Target id: _cell.reciprocal_length_a 165s Target id: _model_site.adp_matrix_beta 165s Found explicit loop category alias: m for model_site 165s Set sub_subject to atom_site 165s Set sub_subject to space_group_symop 165s Target id: _atom_sites_cartn_transform.mat_23 165s Target id: _model_site.fract_xyz 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _atom_type_scat.dispersion 165s Found explicit loop category alias: s for atom_type_scat 165s Target id: _atom_sites_cartn_transform.mat_33 165s Target id: _refln.f_calc 165s Target id: _cell.reciprocal_angle_beta 165s Found explicit loop category alias: c for cell 165s Target id: _geom_bond.distance 165s Found explicit loop category alias: b for geom_bond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _geom_hbond.distance_ha 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refln.f_squared_meas 165s Target id: _refln.f_complex 165s Found explicit loop category alias: r for refln 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type_scat 165s Target id: _cell.vector_b 165s Target id: _atom_sites_fract_transform.vector 165s Found explicit loop category alias: t for atom_sites_fract_transform 165s Target id: _cell.reciprocal_vector_a 165s Found explicit loop category alias: c for cell 165s Target id: _cell.convert_uiso_to_uij 165s Found explicit loop category alias: c for cell 165s Target id: _cell.reciprocal_orthogonal_matrix 165s Target id: _cell.metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: _cell.orthogonal_matrix 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_cartn_transform.matrix 165s Target id: _refln.hkl 165s Found explicit loop category alias: r for refln 165s Target id: _space_group_symop.seitz_matrix 165s Target id: _atom_sites_cartn_transform.mat_13 165s Target id: _atom_site_aniso.type_symbol 165s Target id: _atom_type.number_in_cell 165s Found explicit loop category alias: t for atom_type 165s Target id: _space_group_symop.id 165s Target id: _geom_hbond.distance_da 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refln.f_squared_calc 165s Target id: _diffrn_orient_refln.hkl 165s Found explicit loop category alias: a for diffrn_orient_refln 165s Target id: _cell.reciprocal_length_c 165s Target id: _cell.reciprocal_vector_c 165s Found explicit loop category alias: c for cell 165s Target id: _cell.atomic_mass 165s Target id: _diffrn_reflns.limit_min 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _exptl_crystal.density_diffrn 165s Target id: _refln.a_meas 165s Target id: _atom_site_aniso.matrix_u 165s Found explicit loop category alias: a for atom_site_aniso 165s Target id: _refln.f_meas 165s Target id: geom_contact 165s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 165s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 165s 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for __pi2 in __loop_range2: 165s if ciffile["_model_site.symop"][__pi2]!='1_555': 165s continue 165s 165s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 165s 165s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 165s 165s label = ciffile["_model_site.label"][__pi2] 165s 165s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range3: 165s 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]) 165s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s tran = list( StarList([i,j,k])) 165s bxyz = drel_runtime.drel_add(axyz,tran) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 165s 165s if dradc: 165s continue 165s 165s 165s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 165s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s Target id: _atom_site.tensor_beta 165s Found explicit loop category alias: a for atom_site 165s Target id: _model_site.radius_bond 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Target id: _cell.vector_c 165s Target id: _atom_type_scat.hi_ang_fox_coeffs 165s Found explicit loop category alias: t for atom_type_scat 165s Target id: _atom_site.cartn_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _refln.b_meas 165s Target id: _refln.f_squared_meas_su 165s Target id: _cell.vector_a 165s Target id: _cell.reciprocal_angle_gamma 165s Found explicit loop category alias: c for cell 165s Target id: model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 165s atomlist = list() 165s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 165s 165s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 165s 165s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 165s 165s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 165s 165s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 165s 165s 165s molelist = list() 165s dmin = ciffile['_geom.bond_distance_min'] 165s m = 0 165s n = 0 165s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 165s if m1!=0: 165s continue 165s 165s m = drel_runtime.aug_add(m,1) 165s 165s n = drel_runtime.aug_add(n,1) 165s 165s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 165s 165s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 165s 165s while True: 165s connect = "no" 165s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 165s if m2!=m: 165s continue 165s 165s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 165s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range2: 165s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 165s bxyz,tran = Closest( axyz,a2,ciffile) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 165s 165s if d>dmin and d %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 165s if type not in typelist: 165s typelist = drel_runtime.aug_append(typelist,type) 165s 165s 165s 165s for type in copy(typelist): 165s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 165s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 165s 165s 165s 165s Target id: _exptl_crystal.f_000 165s Target id: _geom_contact.distance 165s Found explicit loop category alias: c for geom_contact 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _model_site.adp_eigen_system 165s Target id: geom_bond 165s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 165s dmin = ciffile['_geom.bond_distance_min'] 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 165s 165s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s Target id: _atom_type.radius_contact 165s Target id: _refln.phase_calc 165s Target id: _refine_diff.density_max 165s Target id: _space_group_symop.r 165s Target id: _exptl_crystal_face.hkl 165s Found explicit loop category alias: f for exptl_crystal_face 165s Target id: _refine_ls.f_calc_precision 165s Target id: _cell.reciprocal_length_b 165s Target id: _diffrn_reflns.limit_max 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _refln.sin_theta_over_lambda 165s Found explicit loop category alias: r for refln 165s Target id: _atom_sites_cartn_transform.mat_12 165s Target id: _refine_ls.r_factor_all 165s Target id: _refln.d_spacing 165s Target id: _cell.reciprocal_metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: _atom_type.key 165s Target id: _atom_sites_fract_transform.matrix 165s Found explicit loop category alias: a for atom_sites_fract_transform 165s Target id: _atom_type_scat.cromer_mann_coeffs 165s Found explicit loop category alias: t for atom_type_scat 165s Target id: _display_colour.rgb 165s Found explicit loop category alias: c for display_colour 165s Target id: _atom_sites_cartn_transform.vector 165s Target id: _refln.form_factor_table 165s Found explicit loop category alias: r for refln 165s Target id: _geom_hbond.distance_dh 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _geom_angle.value 165s Found explicit loop category alias: a for geom_angle 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refine_diff.density_min 165s Target id: _atom_sites_cartn_transform.mat_22 165s Target id: _atom_sites_cartn_transform.mat_11 165s Target id: _model_site.type_symbol 165s Target id: _reflns_shell.d_res_limits 165s Found explicit loop category alias: s for reflns_shell 165s Target id: _model_site.cartn_xyz 165s Found explicit loop category alias: m for model_site 165s Target id: _cell.volume 165s Found explicit loop category alias: c for cell 165s Target id: _reflns.limit_max 165s Found explicit loop category alias: t for reflns 165s Target id: _cell.reciprocal_vector_b 165s Found explicit loop category alias: c for cell 165s Target id: _refln.a_calc 165s Target id: _atom_site.type_symbol 165s Target id: _atom_sites_cartn_transform.mat_31 165s Target id: _refine_diff.density_rms 165s Target id: _atom_site.fract_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _atom_site_aniso.matrix_b 165s Found explicit loop category alias: a for atom_site_aniso 165s Target id: _exptl_crystal.colour 165s Target id: _reflns.limit_min 165s Found explicit loop category alias: t for reflns 165s Target id: _space_group_symop.t 165s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 Set sub_subject to space_group_symop 167s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 167s def SymEquiv (c,x,ciffile): 167s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 167s 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)) 167s 167s 167s return SymEquiv 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 '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 'Symop' (this is OK for category methods) 167s def Symop (n,t,ciffile): 167s d = drel_runtime.drel_add(t,5) 167s 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])) 167s 167s 167s return Symop 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 167s 167s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 167s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 167s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 167s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 167s Keyed packet: ['O', '0', '15.999', '12'] 167s All recursive calls will set allow_defaults to False 167s Recursion watch: call stack: ['_atom_type_scat.symbol'] 167s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 167s **Tried pullbacks, obtained for atom_type_scat {} 167s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 167s All recursive calls will set allow_defaults to True 167s Recursion watch: call stack: ['_atom_type_scat.symbol'] 167s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 167s **Tried pullbacks, obtained for atom_type_scat {} 167s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 167s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 167s All recursive calls will set allow_defaults to False 167s Recursion watch: call stack: ['_atom_type_scat.symbol'] 167s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 167s **Tried pullbacks, obtained for atom_type_scat {} 167s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 167s CIF_CORE3.0.06 is a DDLm dictionary 167s Import mode All applied to following frames 167s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 167s TEMPL_ATTR1.4.08 is a DDLm dictionary 167s Import mode All applied to following frames 167s [] 167s Loopable cats:[] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{} 167s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 167s COM_VAL1.4.05 is a DDLm dictionary 167s Import mode All applied to following frames 167s [] 167s Loopable cats:[] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{} 167s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 167s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 167s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 167s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 168s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 168s Doing full dictionary initialisation 168s Target id: geom_angle 168s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 168s dmin = ciffile['_geom.bond_distance_min'] 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for i in __loop_range1: 168s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for j in __loop_range2: 168s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 168s continue 168s 168s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 168s 168s d1 = numpy.linalg.norm( v1) 168s 168s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 168s continue 168s 168s 168s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 168s 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range3 = range(len(ciffile[__pycitems[0]])) 168s __loop_range3 = [a for a in __loop_range3 if a > j] 168s for k in __loop_range3: 168s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 168s continue 168s 168s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 168s 168s d2 = numpy.linalg.norm( v2) 168s 168s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 168s continue 168s 168s 168s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 168s 168s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 168s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 168s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 168s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 168s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 168s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 168s 168s 168s 168s 168s 168s 168s 168s 168s Target id: _model_site.radius_contact 168s Found explicit loop category alias: m for model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s Target id: _diffrn_reflns_transf_matrix.tij 168s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 168s Target id: _atom_site.site_symmetry_multiplicity 168s Found explicit loop category alias: a for atom_site 168s Target id: _diffrn_refln.hkl 168s Found explicit loop category alias: a for diffrn_refln 168s Target id: geom_torsion 168s Syntax error at position 1410, line 37382 token =, value = 168s Surrounding text: .atom_site_label_1 = m1.label 168s .atom_site_label_2 *= m2.label 168s .atom_site_label_3 = m3.label 168s 168s Syntax error in method for geom_torsion; leaving as is 168s ("", 'SyntaxError()') 168s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 168s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 168s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 168s tok = call_errorfunc(self.errorfunc, errtoken, self) 168s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 168s r = errorfunc(token) 168s ^^^^^^^^^^^^^^^^ 168s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 168s raise SyntaxError 168s None 168s Target id: _geom_hbond.angle_dha 168s Found explicit loop category alias: a for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _atom_type_scat.dispersion_imag 168s Found explicit loop category alias: q for atom_type_scat 168s Target id: _diffrn_standard_refln.hkl 168s Found explicit loop category alias: d for diffrn_standard_refln 168s Target id: _cell.convert_uij_to_betaij 168s Found explicit loop category alias: c for cell 168s Target id: _refln.f_meas_su 168s Target id: _diffrn_orient_matrix.ubij 168s Found explicit loop category alias: o for diffrn_orient_matrix 168s Target id: _refln.b_calc 168s Target id: _space_group.crystal_system 168s Target id: _atom_sites_cartn_transform.mat_21 168s Target id: _atom_type_scat.dispersion_real 168s Found explicit loop category alias: q for atom_type_scat 168s Target id: _space_group.multiplicity 168s Target id: _cell.reciprocal_length_a 168s Target id: _model_site.adp_matrix_beta 168s Found explicit loop category alias: m for model_site 168s Set sub_subject to atom_site 168s Set sub_subject to space_group_symop 168s Target id: _atom_sites_cartn_transform.mat_23 168s Target id: _model_site.fract_xyz 168s Found explicit loop category alias: m for model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _atom_type_scat.dispersion 168s Found explicit loop category alias: s for atom_type_scat 168s Target id: _atom_sites_cartn_transform.mat_33 168s Target id: _refln.f_calc 168s Target id: _cell.reciprocal_angle_beta 168s Found explicit loop category alias: c for cell 168s Target id: _geom_bond.distance 168s Found explicit loop category alias: b for geom_bond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _geom_hbond.distance_ha 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _refln.f_squared_meas 168s Target id: _refln.f_complex 168s Found explicit loop category alias: r for refln 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type_scat 168s Target id: _cell.vector_b 168s Target id: _atom_sites_fract_transform.vector 168s Found explicit loop category alias: t for atom_sites_fract_transform 168s Target id: _cell.reciprocal_vector_a 168s Found explicit loop category alias: c for cell 168s Target id: _cell.convert_uiso_to_uij 168s Found explicit loop category alias: c for cell 168s Target id: _cell.reciprocal_orthogonal_matrix 168s Target id: _cell.metric_tensor 168s Found explicit loop category alias: c for cell 168s Target id: _cell.orthogonal_matrix 168s Found explicit loop category alias: c for cell 168s Target id: _atom_sites_cartn_transform.matrix 168s Target id: _refln.hkl 168s Found explicit loop category alias: r for refln 168s Target id: _space_group_symop.seitz_matrix 168s Target id: _atom_sites_cartn_transform.mat_13 168s Target id: _atom_site_aniso.type_symbol 168s Target id: _atom_type.number_in_cell 168s Found explicit loop category alias: t for atom_type 168s Target id: _space_group_symop.id 168s Target id: _geom_hbond.distance_da 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _refln.f_squared_calc 168s Target id: _diffrn_orient_refln.hkl 168s Found explicit loop category alias: a for diffrn_orient_refln 168s Target id: _cell.reciprocal_length_c 168s Target id: _cell.reciprocal_vector_c 168s Found explicit loop category alias: c for cell 168s Target id: _cell.atomic_mass 168s Target id: _diffrn_reflns.limit_min 168s Found explicit loop category alias: t for diffrn_reflns 168s Target id: _exptl_crystal.density_diffrn 168s Target id: _refln.a_meas 168s Target id: _atom_site_aniso.matrix_u 168s Found explicit loop category alias: a for atom_site_aniso 168s Target id: _refln.f_meas 168s Target id: geom_contact 168s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 168s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 168s 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for __pi2 in __loop_range2: 168s if ciffile["_model_site.symop"][__pi2]!='1_555': 168s continue 168s 168s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 168s 168s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 168s 168s label = ciffile["_model_site.label"][__pi2] 168s 168s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_space_group_symop.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range3 = range(len(ciffile[__pycitems[0]])) 168s for ns in __loop_range3: 168s 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]) 168s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 168s tran = list( StarList([i,j,k])) 168s bxyz = drel_runtime.drel_add(axyz,tran) 168s 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 168s 168s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 168s 168s if dradc: 168s continue 168s 168s 168s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 168s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 168s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 168s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 168s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s 168s Target id: _atom_site.tensor_beta 168s Found explicit loop category alias: a for atom_site 168s Target id: _model_site.radius_bond 168s Found explicit loop category alias: m for model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s Target id: _cell.vector_c 168s Target id: _atom_type_scat.hi_ang_fox_coeffs 168s Found explicit loop category alias: t for atom_type_scat 168s Target id: _atom_site.cartn_xyz 168s Found explicit loop category alias: a for atom_site 168s Target id: _refln.b_meas 168s Target id: _refln.f_squared_meas_su 168s Target id: _cell.vector_a 168s Target id: _cell.reciprocal_angle_gamma 168s Found explicit loop category alias: c for cell 168s Target id: model_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_type 168s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 168s atomlist = list() 168s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_atom_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 168s 168s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 168s 168s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 168s 168s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 168s 168s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 168s 168s 168s molelist = list() 168s dmin = ciffile['_geom.bond_distance_min'] 168s m = 0 168s n = 0 168s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 168s if m1!=0: 168s continue 168s 168s m = drel_runtime.aug_add(m,1) 168s 168s n = drel_runtime.aug_add(n,1) 168s 168s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 168s 168s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 168s 168s while True: 168s connect = "no" 168s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 168s if m2!=m: 168s continue 168s 168s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 168s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_space_group_symop.id'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for ns in __loop_range2: 168s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 168s bxyz,tran = Closest( axyz,a2,ciffile) 168s 168s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 168s 168s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 168s 168s if d>dmin and d %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_atom_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for __pi1 in __loop_range1: 168s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 168s if type not in typelist: 168s typelist = drel_runtime.aug_append(typelist,type) 168s 168s 168s 168s for type in copy(typelist): 168s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 168s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 168s 168s 168s 168s Target id: _exptl_crystal.f_000 168s Target id: _geom_contact.distance 168s Found explicit loop category alias: c for geom_contact 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _model_site.adp_eigen_system 168s Target id: geom_bond 168s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 168s dmin = ciffile['_geom.bond_distance_min'] 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range1 = range(len(ciffile[__pycitems[0]])) 168s for i in __loop_range1: 168s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 168s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 168s print('names in cat = %s' % repr(__pyallitems)) 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('names in cat -> %s' % repr(__pycitems)) 168s if len(__pycitems)==0: 168s __pydummy = ciffile['_model_site.label'] 168s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 168s print('After category creation, names in cat ->' + repr(__pycitems)) 168s 168s __loop_range2 = range(len(ciffile[__pycitems[0]])) 168s for j in __loop_range2: 168s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 168s continue 168s 168s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 168s 168s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 168s continue 168s 168s 168s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 168s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 168s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 168s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 168s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 168s 168s 168s 168s 168s 168s 168s Target id: _atom_type.radius_contact 168s Target id: _refln.phase_calc 168s Target id: _refine_diff.density_max 168s Target id: _space_group_symop.r 168s Target id: _exptl_crystal_face.hkl 168s Found explicit loop category alias: f for exptl_crystal_face 168s Target id: _refine_ls.f_calc_precision 168s Target id: _cell.reciprocal_length_b 168s Target id: _diffrn_reflns.limit_max 168s Found explicit loop category alias: t for diffrn_reflns 168s Target id: _refln.sin_theta_over_lambda 168s Found explicit loop category alias: r for refln 168s Target id: _atom_sites_cartn_transform.mat_12 168s Target id: _refine_ls.r_factor_all 168s Target id: _refln.d_spacing 168s Target id: _cell.reciprocal_metric_tensor 168s Found explicit loop category alias: c for cell 168s Target id: _atom_type.key 168s Target id: _atom_sites_fract_transform.matrix 168s Found explicit loop category alias: a for atom_sites_fract_transform 168s Target id: _atom_type_scat.cromer_mann_coeffs 168s Found explicit loop category alias: t for atom_type_scat 168s Target id: _display_colour.rgb 168s Found explicit loop category alias: c for display_colour 168s Target id: _atom_sites_cartn_transform.vector 168s Target id: _refln.form_factor_table 168s Found explicit loop category alias: r for refln 168s Target id: _geom_hbond.distance_dh 168s Found explicit loop category alias: g for geom_hbond 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _geom_angle.value 168s Found explicit loop category alias: a for geom_angle 168s Found category used as item tag: subscribing 168s Set sub_subject to atom_site 168s Target id: _refine_diff.density_min 168s Target id: _atom_sites_cartn_transform.mat_22 168s Target id: _atom_sites_cartn_transform.mat_11 168s Target id: _model_site.type_symbol 168s Target id: _reflns_shell.d_res_limits 168s Found explicit loop category alias: s for reflns_shell 168s Target id: _model_site.cartn_xyz 168s Found explicit loop category alias: m for model_site 168s Target id: _cell.volume 168s Found explicit loop category alias: c for cell 168s Target id: _reflns.limit_max 168s Found explicit loop category alias: t for reflns 168s Target id: _cell.reciprocal_vector_b 168s Found explicit loop category alias: c for cell 168s Target id: _refln.a_calc 168s Target id: _atom_site.type_symbol 168s Target id: _atom_sites_cartn_transform.mat_31 168s Target id: _refine_diff.density_rms 168s Target id: _atom_site.fract_xyz 168s Found explicit loop category alias: a for atom_site 168s Target id: _atom_site_aniso.matrix_b 168s Found explicit loop category alias: a for atom_site_aniso 168s Target id: _exptl_crystal.colour 168s Target id: _reflns.limit_min 168s Found explicit loop category alias: t for reflns 168s Target id: _space_group_symop.t 168s Target id: _atom_sites_cartn_transform.mat_32 168s 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 }"] 168s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 168s 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 }'] 168s 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 }'] 168s 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 }"] 168s 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 }"] 168s 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 }'] 168s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 168s def SymKey (s,ciffile): 168s if s=='.': 168s n = 1 168s 168s else: 168s n = int( s[0]) 168s 168s SymKey = n 168s 168s 168s return SymKey 168s 168s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 168s def AtomType (s,ciffile): 168s m = len( s) 168s n = 1 168s 168s if m>1 and s[1] not in '0123456789': 168s n = 2 168s 168s 168s if m>2 and s[2] in '+-': 168s n = 3 168s 168s 168s if m>3 and s[3] in '+-': 168s n = 4 168s 168s 168s AtomType = s[0:n] 168s 168s 168s return AtomType 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 168s def Closest (v,w,ciffile): 168s d = numpy.subtract(v,w) 168s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 168s 168s Closest = list( [drel_runtime.drel_add(v,t),t]) 168s 168s 168s return Closest 168s 168s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 168s def SymLat (s,ciffile): 168s if s[0]==' ': 168s v = StarList([5,5,5]) 168s 168s else: 168s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 168s 168s SymLat = numpy.subtract(v,5) 168s 168s 168s return SymLat 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 168s def SeitzFromJones (j,ciffile): 168s joneschrs = "123456xyz/,+- " 168s 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') 168s 168s axis = 0 168s 168s sign = 1 168s 168s inum = 0 168s 168s for i in range(0,numpy.subtract(len( j),1)+1,1): 168s c = j[i] 168s if c not in joneschrs: 168s print( 'illegal char in symmetry xyz') 168s 168s 168s if c==' ': 168s continue 168s 168s 168s if c==',': 168s axis = drel_runtime.aug_add(axis,1) 168s inum = 0 168s 168s sign = 1 168s 168s 168s elif c=='+': 168s sign = drel_runtime.drel_dot(+1,1) 168s 168s elif c=='-': 168s sign = drel_runtime.drel_dot(-1,1) 168s 168s elif c=='x': 168s s[axis,0] = sign 168s 168s elif c=='y': 168s s[axis,1] = sign 168s 168s elif c=='z': 168s s[axis,2] = sign 168s 168s else: 168s if inum==0: 168s m = int( c) 168s 168s if inum==1 and c!='/': 168s print( 'illegal num in symmetry xyz') 168s 168s 168s if inum==2: 168s n = int( c) 168s if n==5: 168s print( 'illegal translation in symmetry xyz') 168s 168s 168s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 168s 168s sign = 1 168s 168s 168s 168s inum = drel_runtime.aug_add(inum,1) 168s 168s 168s 168s 168s 168s SeitzFromJones = s 168s 168s 168s return SeitzFromJones 168s 168s All recursive calls will set allow_defaults to False 168s Recursion watch: call stack: ['_refln.F_calc'] 168s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 168s Executing function for _refln.f_calc: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 168s Aliases for _refln.f_complex: [] 168s Executing function for _refln.f_complex: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 168s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 168s Executing function for _refln.hkl: 168s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 168s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 168s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 168s Function passed variables 0 0 3 168s Function passed variables 0 1 1 168s Function passed variables 1 1 1 168s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 168s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 168s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 168s 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']} 168s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 168s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 168s Executing function for _refln.form_factor_table: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 168s 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'])] 168s Executing function for _refln.sin_theta_over_lambda: 168s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 168s Function passed variables array([0, 0, 3]) 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 168s Aliases for _cell.reciprocal_metric_tensor: [] 168s Executing function for _cell.reciprocal_metric_tensor: 168s 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'] 168s Aliases for _cell.reciprocal_vector_a: [] 168s Executing function for _cell.reciprocal_vector_a: 168s 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'] 168s Aliases for _cell.vector_b: [] 168s Executing function for _cell.vector_b: 168s 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'] 168s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 168s Executing function for _cell.orthogonal_matrix: 168s _cell.length_a: is_value False provide_value True value '11.520(12)' 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s Multiply 11.52 and 0.9998942911478927 168s 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'] 168s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 168s Executing function for _cell.reciprocal_angle_gamma: 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s Multiply 6.123233995736766e-17 and -0.014539825647274367 168s _cell.angle_gamma: is_value False provide_value True value '90.00000' 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s Multiply 1.0 and 0.9998942911478927 168s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 168s Multiply 11.518782234023725 and 1.0 168s _cell.length_a: is_value False provide_value True value '11.520(12)' 168s Multiply -1 and 11.52 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s Multiply -11.52 and 0.9998942911478927 168s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 168s Multiply -11.518782234023725 and -1.6081226496766364e-16 168s _cell.length_b: is_value False provide_value True value '11.210(11)' 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s Multiply 11.21 and 1.0 168s _cell.length_a: is_value False provide_value True value '11.520(12)' 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s Multiply 11.52 and -0.014539825647274367 168s _cell.length_b: is_value False provide_value True value '11.210(11)' 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s Multiply 11.21 and 6.123233995736766e-17 168s _cell.length_c: is_value False provide_value True value '4.920(5)' 168s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 168s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 168s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 168s 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'] 168s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 168s Executing function for _cell.vector_c: 168s _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]] 168s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 168s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 168s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 168s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 168s _cell.volume: is_value False provide_value True value '635.3' 168s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s 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'] 168s Aliases for _cell.reciprocal_vector_b: [] 168s Executing function for _cell.reciprocal_vector_b: 168s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 168s 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'] 168s Aliases for _cell.vector_a: [] 168s Executing function for _cell.vector_a: 168s _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]] 168s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 168s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 168s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 168s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 168s _cell.volume: is_value False provide_value True value '635.3' 168s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 168s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s 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'] 168s Aliases for _cell.reciprocal_vector_c: [] 168s Executing function for _cell.reciprocal_vector_c: 168s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 168s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 168s _cell.volume: is_value False provide_value True value '635.3' 168s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 168s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 168s 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]] 168s 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]] 168s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 168s Function passed variables array([0, 1, 1]) 168s _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]] 168s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 168s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 168s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 168s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 168s Function passed variables array([1, 1, 1]) 168s _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]] 168s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 168s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 168s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 168s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 168s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 168s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 168s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 168s 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']} 168s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 168s Function passed variables 0.30490917676688184 168s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 168s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol'] 168s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 168s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 168s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 168s Derivation of _diffrn_radiation.probe failed, None returned 168s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 168s Derivation of _refln.form_factor_table failed, None returned 168s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 168s Derivation of _refln.f_complex failed, None returned 168s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 168s All recursive calls will set allow_defaults to True 168s Recursion watch: call stack: ['_refln.F_calc'] 168s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 168s Executing function for _refln.f_calc: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 168s Aliases for _refln.f_complex: [] 168s Executing function for _refln.f_complex: 168s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 168s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 168s Executing function for _refln.form_factor_table: 168s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 168s Function passed variables 0.30490917676688184 168s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 168s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol'] 168s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 168s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 168s Set _diffrn_radiation.probe to derived value 'x-ray' 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 168s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 168s Executing function for _atom_type_scat.cromer_mann_coeffs: 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_c: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s 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']} 168s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_a1: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s 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']} 168s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_b1: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s 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']} 168s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_a2: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s 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']} 168s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_b2: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s 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']} 168s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_a3: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s 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']} 168s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_b3: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s 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']} 168s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_a4: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s 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']} 168s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 168s 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'] 168s Aliases for _atom_type_scat.cromer_mann_b4: [] 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 168s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s 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']} 168s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 168s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 168s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 168s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 168s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s 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']} 168s 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]] 168s Multiply -1 and 13.2771 168s Multiply -13.2771 and 0.30490917676688184 168s Multiply -4.048309630851567 and 0.30490917676688184 168s Multiply 3.0485 and 0.29101898981592705 168s Multiply -1 and 5.7011 168s Multiply -5.7011 and 0.30490917676688184 168s Multiply -1.7383177076656702 and 0.30490917676688184 168s Multiply 2.2868 and 0.588587887901539 168s Multiply -1 and 0.3239 168s Multiply -0.3239 and 0.30490917676688184 168s Multiply -0.09876008235479304 and 0.30490917676688184 168s Multiply 1.5463 and 0.9703360197013864 168s Multiply -1 and 32.9089 168s Multiply -32.9089 and 0.30490917676688184 168s Multiply -10.034225607303638 and 0.30490917676688184 168s Multiply 0.867 and 0.04690985632547541 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 20.8439 168s Multiply -20.8439 and 0.30490917676688184 168s Multiply -6.355496389611209 and 0.30490917676688184 168s Multiply 2.31 and 0.1440133648720739 168s Multiply -1 and 10.2075 168s Multiply -10.2075 and 0.30490917676688184 168s Multiply -3.112360421847946 and 0.30490917676688184 168s Multiply 1.02 and 0.3871328922666993 168s Multiply -1 and 0.5687 168s Multiply -0.5687 and 0.30490917676688184 168s Multiply -0.1734018488273257 and 0.30490917676688184 168s Multiply 1.5886 and 0.9485015883890924 168s Multiply -1 and 51.6512 168s Multiply -51.6512 and 0.30490917676688184 168s Multiply -15.748924871021568 and 0.30490917676688184 168s Multiply 0.865 and 0.00821337203135163 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 10.5109 168s Multiply -10.5109 and 0.30490917676688184 168s Multiply -3.2048698660790182 and 0.30490917676688184 168s Multiply 0.493002 and 0.3763656132000125 168s Multiply -1 and 26.1257 168s Multiply -26.1257 and 0.30490917676688184 168s Multiply -7.965965679458525 and 0.30490917676688184 168s Multiply 0.322912 and 0.0881340756126474 168s Multiply -1 and 3.14236 168s Multiply -3.14236 and 0.30490917676688184 168s Multiply -0.9581344007051789 and 0.30490917676688184 168s Multiply 0.140191 and 0.7466610304373589 168s Multiply -1 and 57.7997 168s Multiply -57.7997 and 0.30490917676688184 168s Multiply -17.62365894437274 and 0.30490917676688184 168s Multiply 0.04081 and 0.004637335421289795 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Function passed variables 0.11099266814183358 168s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 168s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b2'] 168s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 13.2771 168s Multiply -13.2771 and 0.11099266814183358 168s Multiply -1.4736607541859386 and 0.11099266814183358 168s Multiply 3.0485 and 0.8491108472655889 168s Multiply -1 and 5.7011 168s Multiply -5.7011 and 0.11099266814183358 168s Multiply -0.6327803003434074 and 0.11099266814183358 168s Multiply 2.2868 and 0.9321756896230838 168s Multiply -1 and 0.3239 168s Multiply -0.3239 and 0.11099266814183358 168s Multiply -0.035950525211139894 and 0.11099266814183358 168s Multiply 1.5463 and 0.9960177057338953 168s Multiply -1 and 32.9089 168s Multiply -32.9089 and 0.11099266814183358 168s Multiply -3.6526466166127873 and 0.11099266814183358 168s Multiply 0.867 and 0.6666987436723893 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 20.8439 168s Multiply -20.8439 and 0.11099266814183358 168s Multiply -2.313520075481565 and 0.11099266814183358 168s Multiply 2.31 and 0.7735354603668174 168s Multiply -1 and 10.2075 168s Multiply -10.2075 and 0.11099266814183358 168s Multiply -1.1329576600577662 and 0.11099266814183358 168s Multiply 1.02 and 0.8818352837078964 168s Multiply -1 and 0.5687 168s Multiply -0.5687 and 0.11099266814183358 168s Multiply -0.06312153037226076 and 0.11099266814183358 168s Multiply 1.5886 and 0.9930184579202513 168s Multiply -1 and 51.6512 168s Multiply -51.6512 and 0.11099266814183358 168s Multiply -5.732904500727475 and 0.11099266814183358 168s Multiply 0.865 and 0.5292415332474727 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 10.5109 168s Multiply -10.5109 and 0.11099266814183358 168s Multiply -1.1666328355719984 and 0.11099266814183358 168s Multiply 0.493002 and 0.8785454022227172 168s Multiply -1 and 26.1257 168s Multiply -26.1257 and 0.11099266814183358 168s Multiply -2.8997611500731013 and 0.11099266814183358 168s Multiply 0.322912 and 0.7248052890535747 168s Multiply -1 and 3.14236 168s Multiply -3.14236 and 0.11099266814183358 168s Multiply -0.34877892066217214 and 0.11099266814183358 168s Multiply 0.140191 and 0.9620278265607721 168s Multiply -1 and 57.7997 168s Multiply -57.7997 and 0.11099266814183358 168s Multiply -6.4153429207975385 and 0.11099266814183358 168s Multiply 0.04081 and 0.49063440175116674 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Function passed variables 0.11971570659257974 168s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 168s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b2'] 168s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 13.2771 168s Multiply -13.2771 and 0.11971570659257974 168s Multiply -1.5894774080003407 and 0.11971570659257974 168s Multiply 3.0485 and 0.8267231443789187 168s Multiply -1 and 5.7011 168s Multiply -5.7011 and 0.11971570659257974 168s Multiply -0.6825112148549564 and 0.11971570659257974 168s Multiply 2.2868 and 0.9215416430914565 168s Multiply -1 and 0.3239 168s Multiply -0.3239 and 0.11971570659257974 168s Multiply -0.03877591736533658 and 0.11971570659257974 168s Multiply 1.5463 and 0.9953686714839597 168s Multiply -1 and 32.9089 168s Multiply -32.9089 and 0.11971570659257974 168s Multiply -3.9397122166845477 and 0.11971570659257974 168s Multiply 0.867 and 0.6239747152965281 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 20.8439 168s Multiply -20.8439 and 0.11971570659257974 168s Multiply -2.495342216645073 and 0.11971570659257974 168s Multiply 2.31 and 0.7417584286682923 168s Multiply -1 and 10.2075 168s Multiply -10.2075 and 0.11971570659257974 168s Multiply -1.2219980750437576 and 0.11971570659257974 168s Multiply 1.02 and 0.8639050923674326 168s Multiply -1 and 0.5687 168s Multiply -0.5687 and 0.11971570659257974 168s Multiply -0.0680823223392001 and 0.11971570659257974 168s Multiply 1.5886 and 0.9918826021322389 168s Multiply -1 and 51.6512 168s Multiply -51.6512 and 0.11971570659257974 168s Multiply -6.183459904354655 and 0.11971570659257974 168s Multiply 0.865 and 0.4769911834315142 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s Multiply -1 and 10.5109 168s Multiply -10.5109 and 0.11971570659257974 168s Multiply -1.2583198204239463 and 0.11971570659257974 168s Multiply 0.493002 and 0.8601567435315477 168s Multiply -1 and 26.1257 168s Multiply -26.1257 and 0.11971570659257974 168s Multiply -3.1276566357257605 and 0.11971570659257974 168s Multiply 0.322912 and 0.6876814038335244 168s Multiply -1 and 3.14236 168s Multiply -3.14236 and 0.11971570659257974 168s Multiply -0.37618984776825887 and 0.11971570659257974 168s Multiply 0.140191 and 0.9559632257698577 168s Multiply -1 and 57.7997 168s Multiply -57.7997 and 0.11971570659257974 168s Multiply -6.919531926339132 and 0.11971570659257974 168s Multiply 0.04081 and 0.43675772011205416 168s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.index_k'] 168s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 168s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 168s 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']} 168s 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}] 168s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 168s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 168s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 168s _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)'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 168s 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'])] 168s Executing function for _atom_site.site_symmetry_multiplicity: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 168s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 168s Executing function for _atom_site.fract_xyz: 168s _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)'] 168s _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)'] 168s _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)'] 168s Function passed variables 0.5505 0.6374 0.1605 168s Function passed variables 0.4009 0.5162 0.229 168s Function passed variables 0.2501 0.5707 0.6014 168s Function passed variables 0.417 0.693 0.4954 168s Function passed variables 0.3145 0.6704 0.6425 168s Function passed variables 0.2789 0.7488 0.8378 168s Function passed variables 0.3417 0.8529 0.8859 168s Function passed variables 0.4445 0.8778 0.7425 168s Function passed variables 0.4797 0.7975 0.5487 168s Function passed variables 0.4549 0.6092 0.2873 168s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 168s _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'] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s 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']} 168s 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]] 168s Function passed variables [0.5505, 0.6374, 0.1605] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 168s Aliases for _space_group_symop.r: [] 168s Executing function for _space_group_symop.r: 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 168s Aliases for _space_group_symop.seitz_matrix: [] 168s Executing function for _space_group_symop.seitz_matrix: 168s 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'] 168s 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'] 168s Function passed variables '+x,+y,+z' 168s Multiply 1 and 1 168s Multiply 1 and 1 168s Multiply 1 and 1 168s Function passed variables '1/2-x,1/2+y,-z' 168s Multiply 1 and 1 168s Multiply -1 and 1 168s Multiply 1 and 1 168s Multiply 1 and 1 168s Multiply -1 and 1 168s Function passed variables '-x,-y,-z' 168s Multiply -1 and 1 168s Multiply -1 and 1 168s Multiply -1 and 1 168s Function passed variables '1/2+x,1/2-y,+z' 168s Multiply 1 and 1 168s Multiply 1 and 1 168s Multiply 1 and 1 168s Multiply -1 and 1 168s Multiply 1 and 1 168s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 168s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 168s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 168s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 168s 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']} 168s 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]]] 168s 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]] 168s 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]] 168s 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]] 168s 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]] 168s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 168s _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]]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s 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']} 168s 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]]] 168s 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] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 168s Aliases for _space_group_symop.t: [] 168s Executing function for _space_group_symop.t: 168s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 168s Function passed variables array([[1., 0., 0., 0.], 168s [0., 1., 0., 0.], 168s [0., 0., 1., 0.], 168s [0., 0., 0., 1.]]) 168s Function passed variables array([[-1. , 0. , 0. , 0.5], 168s [ 0. , 1. , 0. , 0.5], 168s [ 0. , 0. , -1. , 0. ], 168s [ 0. , 0. , 0. , 1. ]]) 168s Function passed variables array([[-1., 0., 0., 0.], 168s [ 0., -1., 0., 0.], 168s [ 0., 0., -1., 0.], 168s [ 0., 0., 0., 1.]]) 168s Function passed variables array([[ 1. , 0. , 0. , 0.5], 168s [ 0. , -1. , 0. , 0.5], 168s [ 0. , 0. , 1. , 0. ], 168s [ 0. , 0. , 0. , 1. ]]) 168s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 168s _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]]] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s 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']} 168s 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]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 168s Aliases for _space_group.multiplicity: [] 168s Executing function for _space_group.multiplicity: 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s Set _space_group.multiplicity to derived value 4 168s Function passed variables [0.4009, 0.5162, 0.229] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.2501, 0.5707, 0.6014] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.417, 0.693, 0.4954] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.3145, 0.6704, 0.6425] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.2789, 0.7488, 0.8378] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.3417, 0.8529, 0.8859] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.4445, 0.8778, 0.7425] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.4797, 0.7975, 0.5487] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables [0.4549, 0.6092, 0.2873] 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 168s 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'] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 168s _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'] 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s 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']} 168s 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] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 168s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 168s Executing function for _atom_site.type_symbol: 168s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s Function passed variables 'o1' 168s Function passed variables 'o2' 168s Function passed variables 'o3' 168s Function passed variables 'c1' 168s Function passed variables 'c2' 168s Function passed variables 'c3' 168s Function passed variables 'c4' 168s Function passed variables 'c5' 168s Function passed variables 'c6' 168s Function passed variables 'c7' 168s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s 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']} 168s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s 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]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 168s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 168s Executing function for _atom_type_scat.dispersion: 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s Function passed variables 0.047 0.032 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 168s Aliases for _reflns.apply_dispersion_to_fcalc: [] 168s **Tried pullbacks, obtained for reflns {} 168s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 168s Function passed variables 0.017 0.009 168s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 168s Function passed variables 0.0 0.0 168s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 168s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 168s Turning [3.0485, 2.31, 0.493002] into string 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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']} 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (4.072055605205534+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 168s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 168s Executing function for _atom_site.tensor_beta: 168s _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)'] 168s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 168s Function passed variables 'o1' 'uani' 0.035 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 168s Aliases for _atom_site_aniso.matrix_u: [] 168s Executing function for _atom_site_aniso.matrix_u: 168s _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)'] 168s _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)'] 168s _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)'] 168s _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)'] 168s _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)'] 168s _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)'] 168s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 168s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 168s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 168s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 168s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 168s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 168s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 168s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 168s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 168s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 168s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13'] 168s _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)'] 168s _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]]] 168s 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']} 168s 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]]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 168s Aliases for _cell.convert_uij_to_betaij: [] 168s Executing function for _cell.convert_uij_to_betaij: 168s Multiply 1.4142 and 3.141592653589793 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 168s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 168s Executing function for _cell.reciprocal_length_a: 168s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 168s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 168s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 168s Executing function for _cell.reciprocal_length_b: 168s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 168s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 168s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 168s Executing function for _cell.reciprocal_length_c: 168s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 168s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 168s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 168s [0. , 0.08920574, 0. ], 168s [0. , 0. , 0.20327278]]) 168s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Multiply matrix([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 168s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 168s [-0.00317061, 0.01307879, -0.00277429], 168s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'o2' 'uiso' 0.033 None 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 168s Aliases for _cell.convert_uiso_to_uij: [] 168s Executing function for _cell.convert_uiso_to_uij: 168s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 168s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 168s Executing function for _cell.reciprocal_angle_beta: 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s _cell.angle_gamma: is_value False provide_value True value '90.00000' 168s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s _cell.angle_gamma: is_value False provide_value True value '90.00000' 168s Multiply 1.0 and 1.0 168s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 168s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 168s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 168s Executing function for _cell.reciprocal_angle_alpha: 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s _cell.angle_gamma: is_value False provide_value True value '90.00000' 168s Multiply -0.014539825647274367 and 6.123233995736766e-17 168s _cell.angle_alpha: is_value False provide_value True value '90.00000' 168s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 168s _cell.angle_gamma: is_value False provide_value True value '90.00000' 168s Multiply 0.9998942911478927 and 1.0 168s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 168s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 168s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 168s 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]] 168s 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]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 168s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 168s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 168s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 168s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 168s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'o3' 'uani' 0.043 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 168s [-0.003, 0.033, -0.007], 168s [ 0.018, -0.007, 0.064]]) 168s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 168s [-0.00118898, 0.01307879, -0.00277429], 168s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c1' 'uani' 0.029 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 168s [ 0. , 0.036, -0.004], 168s [ 0.005, -0.004, 0.023]]) 168s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 168s [ 0. , 0.01426777, -0.00158531], 168s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c2' 'uani' 0.031 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 168s [ 0.003, 0.032, -0.007], 168s [ 0.003, -0.007, 0.035]]) 168s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 168s [ 0.00118898, 0.01268246, -0.00277429], 168s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c3' 'uani' 0.04 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 168s [ 0.011, 0.041, -0.01 ], 168s [ 0.003, -0.01 , 0.035]]) 168s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 168s [ 0.0043596 , 0.0162494 , -0.00396327], 168s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c4' 'uani' 0.045 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 168s [ 0.014, 0.034, -0.01 ], 168s [-0.006, -0.01 , 0.045]]) 168s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 168s [ 0.00554858, 0.01347511, -0.00396327], 168s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c5' 'uani' 0.045 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 168s [ 0.011, 0.042, -0.01 ], 168s [-0.002, -0.01 , 0.035]]) 168s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 168s [ 0.0043596 , 0.01664573, -0.00396327], 168s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c6' 'uani' 0.038 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 168s [ 0.003, 0.026, -0.005], 168s [-0.002, -0.005, 0.044]]) 168s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 168s [ 0.00118898, 0.0103045 , -0.00198163], 168s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Function passed variables 'c7' 'uani' 0.029 None 168s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 168s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 168s _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)'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 168s _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]]] 168s _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]] 168s Multiply array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 168s [ 0.005, 0.028, -0.002], 168s [ 0.006, -0.002, 0.031]]) 168s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 168s [ 0.00198163, 0.01109715, -0.00079265], 168s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 168s [0. , 0.39632687, 0. ], 168s [0. , 0. , 0.90310853]]) 168s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s 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']} 168s 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]]] 168s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 168s Aliases for _space_group_symop.rt: [] 168s Executing function for _space_group_symop.rt: 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Function passed variables array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Function passed variables array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Function passed variables array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Function passed variables array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'] 168s _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]]] 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s 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']} 168s 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]]] 168s 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]] 168s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 168s Multiply 6.283185307179586 and 0.48150000000000004 168s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 168s Multiply 6.283185307179586 and -0.48150000000000004 168s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 168s Multiply 6.283185307179586 and -0.48150000000000004 168s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 168s Multiply 6.283185307179586 and 0.48150000000000004 168s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (4.072055605205534+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 168s Multiply 6.283185307179586 and 0.687 168s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 168s Multiply 6.283185307179586 and -0.687 168s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 168s Multiply 6.283185307179586 and -0.687 168s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 168s Multiply 6.283185307179586 and 0.687 168s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (4.072055605205534+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 168s Multiply 6.283185307179586 and 1.8042000000000002 168s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 168s Multiply 6.283185307179586 and -1.8042000000000002 168s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 168s Multiply 6.283185307179586 and -1.8042000000000002 168s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 168s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 168s Multiply 6.283185307179586 and 1.8042000000000002 168s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 168s Multiply 6.283185307179586 and 1.4862 168s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 168s Multiply 6.283185307179586 and -1.4862 168s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 168s Multiply 6.283185307179586 and -1.4862 168s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 168s Multiply 6.283185307179586 and 1.4862 168s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 168s [ 0.00045859, 0.0050264 , -0.00250548], 168s [ 0.00104499, -0.00250548, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 168s Multiply 6.283185307179586 and 1.9274999999999998 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 168s [ 0.00045859, 0.0050264 , -0.00250548], 168s [ 0.00104499, -0.00250548, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 168s Multiply 6.283185307179586 and -1.9274999999999998 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 168s [ 0.00045859, 0.0050264 , -0.00250548], 168s [ 0.00104499, -0.00250548, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 168s Multiply 6.283185307179586 and -1.9274999999999998 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 168s [ 0.00045859, 0.0050264 , -0.00250548], 168s [ 0.00104499, -0.00250548, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 168s Multiply 6.283185307179586 and 1.9274999999999998 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 168s [ 0.00168151, 0.00644007, -0.00357926], 168s [ 0.00104499, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 168s Multiply 6.283185307179586 and 2.5134 168s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 168s [ 0.00168151, 0.00644007, -0.00357926], 168s [ 0.00104499, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 168s Multiply 6.283185307179586 and -2.5134 168s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 168s [ 0.00168151, 0.00644007, -0.00357926], 168s [ 0.00104499, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 168s Multiply 6.283185307179586 and -2.5134 168s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 168s [ 0.00168151, 0.00644007, -0.00357926], 168s [ 0.00104499, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 168s Multiply 6.283185307179586 and 2.5134 168s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 168s [ 0.0021401 , 0.00534055, -0.00357926], 168s [-0.00208999, -0.00357926, 0.03670223]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 168s Multiply 6.283185307179586 and 2.6577 168s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 168s [ 0.0021401 , 0.00534055, -0.00357926], 168s [-0.00208999, -0.00357926, 0.03670223]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 168s Multiply 6.283185307179586 and -2.6577 168s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 168s [ 0.0021401 , 0.00534055, -0.00357926], 168s [-0.00208999, -0.00357926, 0.03670223]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 168s Multiply 6.283185307179586 and -2.6577 168s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 168s [ 0.0021401 , 0.00534055, -0.00357926], 168s [-0.00208999, -0.00357926, 0.03670223]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 168s Multiply 6.283185307179586 and 2.6577 168s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 168s [ 0.00168151, 0.00659715, -0.00357926], 168s [-0.00069666, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 168s Multiply 6.283185307179586 and 2.2275 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 168s [ 0.00168151, 0.00659715, -0.00357926], 168s [-0.00069666, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 168s Multiply 6.283185307179586 and -2.2275 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 168s [ 0.00168151, 0.00659715, -0.00357926], 168s [-0.00069666, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 168s Multiply 6.283185307179586 and -2.2275 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 168s [ 0.00168151, 0.00659715, -0.00357926], 168s [-0.00069666, -0.00357926, 0.02854618]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 168s Multiply 6.283185307179586 and 2.2275 168s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 168s [ 0.00045859, 0.00408395, -0.00178963], 168s [-0.00069666, -0.00178963, 0.03588662]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 168s Multiply 6.283185307179586 and 1.6461 168s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 168s [ 0.00045859, 0.00408395, -0.00178963], 168s [-0.00069666, -0.00178963, 0.03588662]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 168s Multiply 6.283185307179586 and -1.6461 168s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 168s [ 0.00045859, 0.00408395, -0.00178963], 168s [-0.00069666, -0.00178963, 0.03588662]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 168s Multiply 6.283185307179586 and -1.6461 168s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 168s [ 0.00045859, 0.00408395, -0.00178963], 168s [-0.00069666, -0.00178963, 0.03588662]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 168s Multiply 6.283185307179586 and 1.6461 168s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (2.474040613088555+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 168s [ 0.00076432, 0.0043981 , -0.00071585], 168s [ 0.00208999, -0.00071585, 0.02528376]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 168s Multiply 6.283185307179586 and 0.8619 168s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 168s [ 0.00076432, 0.0043981 , -0.00071585], 168s [ 0.00208999, -0.00071585, 0.02528376]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 168s Multiply 6.283185307179586 and -0.8619 168s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 168s [ 0.00076432, 0.0043981 , -0.00071585], 168s [ 0.00208999, -0.00071585, 0.02528376]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 168s Multiply 6.283185307179586 and -0.8619 168s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 168s Multiply -1 and array([0, 0, 3]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 168s [ 0.00076432, 0.0043981 , -0.00071585], 168s [ 0.00208999, -0.00071585, 0.02528376]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 168s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 168s Multiply 6.283185307179586 and 0.8619 168s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 168s _space_group.multiplicity: is_value True provide_value True value 4 168s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 168s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 168s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'] 168s _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)'] 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (7.136183774059499+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 168s Multiply 6.283185307179586 and 0.7978999999999999 168s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 168s Multiply 6.283185307179586 and 0.9769 168s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 168s Multiply 6.283185307179586 and -0.7978999999999999 168s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 168s [-0.00122291, 0.00518347, -0.00250548], 168s [ 0.00592163, -0.00250548, 0.03507102]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 168s Multiply 6.283185307179586 and 0.023100000000000037 168s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (7.136183774059499+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 168s Multiply 6.283185307179586 and 0.7452 168s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 168s Multiply 6.283185307179586 and 0.7872 168s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 168s Multiply 6.283185307179586 and -0.7452 168s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 168s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 168s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 168s Multiply 6.283185307179586 and 0.21280000000000002 168s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (7.136183774059499+0.032j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 168s Multiply 6.283185307179586 and 1.1721 168s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 168s Multiply 6.283185307179586 and 0.46929999999999994 168s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 168s Multiply 6.283185307179586 and -1.1721 168s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 168s [-0.00045859, 0.00518347, -0.00250548], 168s [ 0.00626996, -0.00250548, 0.05219872]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) 168s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 168s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[ 1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 168s Multiply 6.283185307179586 and 0.5307000000000001 168s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 168s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 168s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 168s Multiply 4.0 and 1.0 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 168s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 168s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 168s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 168s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 168s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 168s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 168s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 168s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 168s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 168s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 168s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 168s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 168s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 168s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 168s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 168s 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)] 168s Multiply 4.0 and (4.954241951340578+0.009j) 168s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 168s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 168s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 168s 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'] 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) 168s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 168s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[1., 0., 0.], 168s [0., 1., 0.], 168s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 168s Multiply 6.283185307179586 and 1.1884 168s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 168s [ 0.00174166, -0.0014317 , 0.01875892]]) 168s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) 168s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 168s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 168s Multiply array([[-1., 0., 0.], 168s [ 0., 1., 0.], 168s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 168s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 168s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 168s Multiply 6.283185307179586 and 0.6976 168s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 168s Multiply -1 and array([0, 1, 1]) 168s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 168s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 168s [ 0., -1., 0.], 168s [ 0., 0., -1.]]) 168s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 168s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 168s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 169s Multiply 6.283185307179586 and -1.1884 169s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 169s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 169s Multiply 6.283185307179586 and 0.30240000000000006 169s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 169s Multiply 6.283185307179586 and 1.3129 169s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 169s Multiply 6.283185307179586 and 0.5278999999999999 169s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 169s Multiply 6.283185307179586 and -1.3129 169s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 169s Multiply 6.283185307179586 and 0.47209999999999996 169s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.972555898138409 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 169s Multiply 6.283185307179586 and 1.5866 169s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.958730971732089 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 169s Multiply 6.283185307179586 and 0.41100000000000014 169s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.972555898138409 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 169s Multiply 6.283185307179586 and -1.5866 169s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.958730971732089 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 169s Multiply 6.283185307179586 and 0.589 169s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 169s Multiply 6.283185307179586 and 1.7388 169s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 169s Multiply 6.283185307179586 and 0.46699999999999997 169s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 169s Multiply 6.283185307179586 and -1.7388 169s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 169s Multiply 6.283185307179586 and 0.533 169s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.972403145927135 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 169s Multiply 6.283185307179586 and 1.6203 169s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 169s Multiply 6.283185307179586 and 0.6353000000000001 169s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.972403145927135 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 169s Multiply 6.283185307179586 and -1.6203 169s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 169s Multiply 6.283185307179586 and 0.3647 169s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 169s Multiply 6.283185307179586 and 1.3462 169s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 169s Multiply 6.283185307179586 and 0.7487999999999999 169s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 169s Multiply 6.283185307179586 and -1.3462 169s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 169s Multiply 6.283185307179586 and 0.2512 169s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.954241951340578+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 169s Multiply 6.283185307179586 and 0.8965 169s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 169s Multiply 6.283185307179586 and 0.8219 169s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 169s Multiply 6.283185307179586 and -0.8965 169s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 169s Multiply -1 and array([0, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 169s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 169s Multiply 6.283185307179586 and 0.17810000000000004 169s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 169s _space_group.multiplicity: is_value True provide_value True value 4 169s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 169s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 169s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'] 169s _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)'] 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (7.0055715899384134+0.032j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 169s [-0.00122291, 0.00518347, -0.00250548], 169s [ 0.00592163, -0.00250548, 0.03507102]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 169s Multiply 6.283185307179586 and 1.3484 169s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 169s [-0.00122291, 0.00518347, -0.00250548], 169s [ 0.00592163, -0.00250548, 0.03507102]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 169s Multiply 6.283185307179586 and 0.9264 169s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 169s [-0.00122291, 0.00518347, -0.00250548], 169s [ 0.00592163, -0.00250548, 0.03507102]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 169s Multiply 6.283185307179586 and -1.3484 169s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 169s [-0.00122291, 0.00518347, -0.00250548], 169s [ 0.00592163, -0.00250548, 0.03507102]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 169s Multiply 6.283185307179586 and 1.0736 169s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (7.0055715899384134+0.032j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 169s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 169s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 169s Multiply 6.283185307179586 and 1.1461000000000001 169s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 169s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 169s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 169s Multiply 6.283185307179586 and 0.8863 169s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 169s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 169s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 169s Multiply 6.283185307179586 and -1.1461000000000001 169s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 169s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 169s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 169s Multiply 6.283185307179586 and 1.1137000000000001 169s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (7.0055715899384134+0.032j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 169s [-0.00045859, 0.00518347, -0.00250548], 169s [ 0.00626996, -0.00250548, 0.05219872]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 169s Multiply 6.283185307179586 and 1.4222000000000001 169s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 169s [-0.00045859, 0.00518347, -0.00250548], 169s [ 0.00626996, -0.00250548, 0.05219872]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 169s Multiply 6.283185307179586 and 0.7192 169s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 169s [-0.00045859, 0.00518347, -0.00250548], 169s [ 0.00626996, -0.00250548, 0.05219872]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 169s Multiply 6.283185307179586 and -1.4222000000000001 169s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 169s [-0.00045859, 0.00518347, -0.00250548], 169s [ 0.00626996, -0.00250548, 0.05219872]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 169s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 169s Multiply 6.283185307179586 and 1.2808000000000002 169s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 169s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 169s Multiply 6.283185307179586 and 1.6054 169s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 169s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.965677067624235 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 169s Multiply 6.283185307179586 and 0.7806 169s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 169s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 169s Multiply 6.283185307179586 and -1.6054 169s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 169s [ 0. , 0.0056547 , -0.0014317 ], 169s [ 0.00174166, -0.0014317 , 0.01875892]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.965677067624235 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 169s Multiply 6.283185307179586 and 1.2194 169s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 169s Multiply 6.283185307179586 and 1.6274 169s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 169s Multiply 6.283185307179586 and 0.7133999999999999 169s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 169s Multiply 6.283185307179586 and -1.6274 169s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 169s [ 0.00045859, 0.0050264 , -0.00250548], 169s [ 0.00104499, -0.00250548, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 169s Multiply 6.283185307179586 and 1.2866 169s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 169s Multiply 6.283185307179586 and 1.8655 169s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 169s Multiply 6.283185307179586 and 0.6321000000000002 169s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 169s Multiply 6.283185307179586 and -1.8655 169s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 169s [ 0.00168151, 0.00644007, -0.00357926], 169s [ 0.00104499, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 169s Multiply 6.283185307179586 and 1.3679 169s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 169s Multiply 6.283185307179586 and 2.0805 169s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 169s Multiply 6.283185307179586 and 0.6253000000000001 169s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 169s Multiply 6.283185307179586 and -2.0805 169s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 169s [ 0.0021401 , 0.00534055, -0.00357926], 169s [-0.00208999, -0.00357926, 0.03670223]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 169s Multiply 6.283185307179586 and 1.3747 169s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 169s Multiply 6.283185307179586 and 2.0648 169s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 169s Multiply 6.283185307179586 and 0.6908 169s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 169s Multiply 6.283185307179586 and -2.0648 169s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 169s [ 0.00168151, 0.00659715, -0.00357926], 169s [-0.00069666, -0.00357926, 0.02854618]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 169s Multiply 6.283185307179586 and 1.3092000000000001 169s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 169s Multiply 6.283185307179586 and 1.8259 169s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 169s Multiply 6.283185307179586 and 0.7690999999999999 169s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 169s Multiply 6.283185307179586 and -1.8259 169s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 169s [ 0.00045859, 0.00408395, -0.00178963], 169s [-0.00069666, -0.00178963, 0.03588662]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 169s Multiply 6.283185307179586 and 1.2309 169s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 169s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 169s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 169s Multiply 4.0 and 1.0 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 169s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 169s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 169s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 169s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 169s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 169s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 169s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 169s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 169s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 169s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 169s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 169s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 169s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 169s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 169s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 169s 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)] 169s Multiply 4.0 and (4.815547239854071+0.009j) 169s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 169s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 169s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 169s 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'] 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) 169s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[1., 0., 0.], 169s [0., 1., 0.], 169s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 169s Multiply 6.283185307179586 and 1.3514 169s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., 1., 0.], 169s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 169s Multiply 6.283185307179586 and 0.8669999999999999 169s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) 169s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[-1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 169s Multiply 6.283185307179586 and -1.3514 169s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 169s Multiply -1 and array([1, 1, 1]) 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 169s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 169s [ 0.00076432, 0.0043981 , -0.00071585], 169s [ 0.00208999, -0.00071585, 0.02528376]]) 169s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) 169s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 169s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 169s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 169s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 169s Multiply array([[ 1., 0., 0.], 169s [ 0., -1., 0.], 169s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 169s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 169s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 169s Multiply 6.283185307179586 and 1.133 169s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 169s _space_group.multiplicity: is_value True provide_value True value 4 169s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_k'] 169s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 169s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 169s 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']} 170s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]. 170s Function passed variables (-24.483011935688943-0.14531513873147284j) 170s Function passed variables (-32.10013070476691-0.022105624142555236j) 170s Function passed variables (6.968572973478574+0.03567944175180271j) 170s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_k'] 170s _refln.f_complex: is_value True provide_value False value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 170s Turning [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] into string 170s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 170s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 170s 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']} 170s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 170s CIF_CORE3.0.06 is a DDLm dictionary 170s Import mode All applied to following frames 171s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 171s TEMPL_ATTR1.4.08 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 171s COM_VAL1.4.05 is a DDLm dictionary 171s Import mode All applied to following frames 171s [] 171s Loopable cats:[] 171s Expansion list:{} 171s Expansion cat/obj values: {} 171s Keys for categories{} 171s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 171s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 171s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 171s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 171s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 171s Doing full dictionary initialisation 171s Target id: geom_angle 171s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 171s dmin = ciffile['_geom.bond_distance_min'] 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for i in __loop_range1: 171s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for j in __loop_range2: 171s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 171s continue 171s 171s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 171s 171s d1 = numpy.linalg.norm( v1) 171s 171s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 171s continue 171s 171s 171s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 171s 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range3 = range(len(ciffile[__pycitems[0]])) 171s __loop_range3 = [a for a in __loop_range3 if a > j] 171s for k in __loop_range3: 171s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 171s continue 171s 171s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 171s 171s d2 = numpy.linalg.norm( v2) 171s 171s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 171s continue 171s 171s 171s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 171s 171s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 171s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 171s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 171s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 171s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 171s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 171s 171s 171s 171s 171s 171s 171s 171s 171s Target id: _model_site.radius_contact 171s Found explicit loop category alias: m for model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s Target id: _diffrn_reflns_transf_matrix.tij 171s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 171s Target id: _atom_site.site_symmetry_multiplicity 171s Found explicit loop category alias: a for atom_site 171s Target id: _diffrn_refln.hkl 171s Found explicit loop category alias: a for diffrn_refln 171s Target id: geom_torsion 171s Syntax error at position 1410, line 43436 token =, value = 171s Surrounding text: .atom_site_label_1 = m1.label 171s .atom_site_label_2 *= m2.label 171s .atom_site_label_3 = m3.label 171s 171s Syntax error in method for geom_torsion; leaving as is 171s ("", 'SyntaxError()') 171s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 171s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 171s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 171s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 171s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 171s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 171s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 171s tok = call_errorfunc(self.errorfunc, errtoken, self) 171s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 171s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 171s r = errorfunc(token) 171s ^^^^^^^^^^^^^^^^ 171s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 171s raise SyntaxError 171s None 171s Target id: _geom_hbond.angle_dha 171s Found explicit loop category alias: a for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _atom_type_scat.dispersion_imag 171s Found explicit loop category alias: q for atom_type_scat 171s Target id: _diffrn_standard_refln.hkl 171s Found explicit loop category alias: d for diffrn_standard_refln 171s Target id: _cell.convert_uij_to_betaij 171s Found explicit loop category alias: c for cell 171s Target id: _refln.f_meas_su 171s Target id: _diffrn_orient_matrix.ubij 171s Found explicit loop category alias: o for diffrn_orient_matrix 171s Target id: _refln.b_calc 171s Target id: _space_group.crystal_system 171s Target id: _atom_sites_cartn_transform.mat_21 171s Target id: _atom_type_scat.dispersion_real 171s Found explicit loop category alias: q for atom_type_scat 171s Target id: _space_group.multiplicity 171s Target id: _cell.reciprocal_length_a 171s Target id: _model_site.adp_matrix_beta 171s Found explicit loop category alias: m for model_site 171s Set sub_subject to atom_site 171s Set sub_subject to space_group_symop 171s Target id: _atom_sites_cartn_transform.mat_23 171s Target id: _model_site.fract_xyz 171s Found explicit loop category alias: m for model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _atom_type_scat.dispersion 171s Found explicit loop category alias: s for atom_type_scat 171s Target id: _atom_sites_cartn_transform.mat_33 171s Target id: _refln.f_calc 171s Target id: _cell.reciprocal_angle_beta 171s Found explicit loop category alias: c for cell 171s Target id: _geom_bond.distance 171s Found explicit loop category alias: b for geom_bond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _geom_hbond.distance_ha 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _refln.f_squared_meas 171s Target id: _refln.f_complex 171s Found explicit loop category alias: r for refln 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type_scat 171s Target id: _cell.vector_b 171s Target id: _atom_sites_fract_transform.vector 171s Found explicit loop category alias: t for atom_sites_fract_transform 171s Target id: _cell.reciprocal_vector_a 171s Found explicit loop category alias: c for cell 171s Target id: _cell.convert_uiso_to_uij 171s Found explicit loop category alias: c for cell 171s Target id: _cell.reciprocal_orthogonal_matrix 171s Target id: _cell.metric_tensor 171s Found explicit loop category alias: c for cell 171s Target id: _cell.orthogonal_matrix 171s Found explicit loop category alias: c for cell 171s Target id: _atom_sites_cartn_transform.matrix 171s Target id: _refln.hkl 171s Found explicit loop category alias: r for refln 171s Target id: _space_group_symop.seitz_matrix 171s Target id: _atom_sites_cartn_transform.mat_13 171s Target id: _atom_site_aniso.type_symbol 171s Target id: _atom_type.number_in_cell 171s Found explicit loop category alias: t for atom_type 171s Target id: _space_group_symop.id 171s Target id: _geom_hbond.distance_da 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _refln.f_squared_calc 171s Target id: _diffrn_orient_refln.hkl 171s Found explicit loop category alias: a for diffrn_orient_refln 171s Target id: _cell.reciprocal_length_c 171s Target id: _cell.reciprocal_vector_c 171s Found explicit loop category alias: c for cell 171s Target id: _cell.atomic_mass 171s Target id: _diffrn_reflns.limit_min 171s Found explicit loop category alias: t for diffrn_reflns 171s Target id: _exptl_crystal.density_diffrn 171s Target id: _refln.a_meas 171s Target id: _atom_site_aniso.matrix_u 171s Found explicit loop category alias: a for atom_site_aniso 171s Target id: _refln.f_meas 171s Target id: geom_contact 171s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 171s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 171s 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for __pi2 in __loop_range2: 171s if ciffile["_model_site.symop"][__pi2]!='1_555': 171s continue 171s 171s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 171s 171s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 171s 171s label = ciffile["_model_site.label"][__pi2] 171s 171s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_space_group_symop.id'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range3 = range(len(ciffile[__pycitems[0]])) 171s for ns in __loop_range3: 171s 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]) 171s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 171s tran = list( StarList([i,j,k])) 171s bxyz = drel_runtime.drel_add(axyz,tran) 171s 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 171s 171s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 171s 171s if dradc: 171s continue 171s 171s 171s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 171s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 171s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 171s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 171s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s 171s Target id: _atom_site.tensor_beta 171s Found explicit loop category alias: a for atom_site 171s Target id: _model_site.radius_bond 171s Found explicit loop category alias: m for model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s Target id: _cell.vector_c 171s Target id: _atom_type_scat.hi_ang_fox_coeffs 171s Found explicit loop category alias: t for atom_type_scat 171s Target id: _atom_site.cartn_xyz 171s Found explicit loop category alias: a for atom_site 171s Target id: _refln.b_meas 171s Target id: _refln.f_squared_meas_su 171s Target id: _cell.vector_a 171s Target id: _cell.reciprocal_angle_gamma 171s Found explicit loop category alias: c for cell 171s Target id: model_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_type 171s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 171s atomlist = list() 171s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_atom_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 171s 171s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 171s 171s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 171s 171s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 171s 171s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 171s 171s 171s molelist = list() 171s dmin = ciffile['_geom.bond_distance_min'] 171s m = 0 171s n = 0 171s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 171s if m1!=0: 171s continue 171s 171s m = drel_runtime.aug_add(m,1) 171s 171s n = drel_runtime.aug_add(n,1) 171s 171s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 171s 171s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 171s 171s while True: 171s connect = "no" 171s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 171s if m2!=m: 171s continue 171s 171s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 171s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_space_group_symop.id'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for ns in __loop_range2: 171s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 171s bxyz,tran = Closest( axyz,a2,ciffile) 171s 171s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 171s 171s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 171s 171s if d>dmin and d %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_atom_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for __pi1 in __loop_range1: 171s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 171s if type not in typelist: 171s typelist = drel_runtime.aug_append(typelist,type) 171s 171s 171s 171s for type in copy(typelist): 171s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 171s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 171s 171s 171s 171s Target id: _exptl_crystal.f_000 171s Target id: _geom_contact.distance 171s Found explicit loop category alias: c for geom_contact 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _model_site.adp_eigen_system 171s Target id: geom_bond 171s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 171s dmin = ciffile['_geom.bond_distance_min'] 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range1 = range(len(ciffile[__pycitems[0]])) 171s for i in __loop_range1: 171s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 171s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 171s print('names in cat = %s' % repr(__pyallitems)) 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('names in cat -> %s' % repr(__pycitems)) 171s if len(__pycitems)==0: 171s __pydummy = ciffile['_model_site.label'] 171s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 171s print('After category creation, names in cat ->' + repr(__pycitems)) 171s 171s __loop_range2 = range(len(ciffile[__pycitems[0]])) 171s for j in __loop_range2: 171s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 171s continue 171s 171s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 171s 171s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 171s continue 171s 171s 171s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 171s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 171s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 171s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 171s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 171s 171s 171s 171s 171s 171s 171s Target id: _atom_type.radius_contact 171s Target id: _refln.phase_calc 171s Target id: _refine_diff.density_max 171s Target id: _space_group_symop.r 171s Target id: _exptl_crystal_face.hkl 171s Found explicit loop category alias: f for exptl_crystal_face 171s Target id: _refine_ls.f_calc_precision 171s Target id: _cell.reciprocal_length_b 171s Target id: _diffrn_reflns.limit_max 171s Found explicit loop category alias: t for diffrn_reflns 171s Target id: _refln.sin_theta_over_lambda 171s Found explicit loop category alias: r for refln 171s Target id: _atom_sites_cartn_transform.mat_12 171s Target id: _refine_ls.r_factor_all 171s Target id: _refln.d_spacing 171s Target id: _cell.reciprocal_metric_tensor 171s Found explicit loop category alias: c for cell 171s Target id: _atom_type.key 171s Target id: _atom_sites_fract_transform.matrix 171s Found explicit loop category alias: a for atom_sites_fract_transform 171s Target id: _atom_type_scat.cromer_mann_coeffs 171s Found explicit loop category alias: t for atom_type_scat 171s Target id: _display_colour.rgb 171s Found explicit loop category alias: c for display_colour 171s Target id: _atom_sites_cartn_transform.vector 171s Target id: _refln.form_factor_table 171s Found explicit loop category alias: r for refln 171s Target id: _geom_hbond.distance_dh 171s Found explicit loop category alias: g for geom_hbond 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _geom_angle.value 171s Found explicit loop category alias: a for geom_angle 171s Found category used as item tag: subscribing 171s Set sub_subject to atom_site 171s Target id: _refine_diff.density_min 171s Target id: _atom_sites_cartn_transform.mat_22 171s Target id: _atom_sites_cartn_transform.mat_11 171s Target id: _model_site.type_symbol 171s Target id: _reflns_shell.d_res_limits 171s Found explicit loop category alias: s for reflns_shell 171s Target id: _model_site.cartn_xyz 171s Found explicit loop category alias: m for model_site 171s Target id: _cell.volume 171s Found explicit loop category alias: c for cell 171s Target id: _reflns.limit_max 171s Found explicit loop category alias: t for reflns 171s Target id: _cell.reciprocal_vector_b 171s Found explicit loop category alias: c for cell 171s Target id: _refln.a_calc 171s Target id: _atom_site.type_symbol 171s Target id: _atom_sites_cartn_transform.mat_31 171s Target id: _refine_diff.density_rms 171s Target id: _atom_site.fract_xyz 171s Found explicit loop category alias: a for atom_site 171s Target id: _atom_site_aniso.matrix_b 171s Found explicit loop category alias: a for atom_site_aniso 171s Target id: _exptl_crystal.colour 171s Target id: _reflns.limit_min 171s Found explicit loop category alias: t for reflns 171s Target id: _space_group_symop.t 171s Target id: _atom_sites_cartn_transform.mat_32 171s 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 }"] 171s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 171s 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 }'] 171s 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 }'] 171s 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 }"] 171s 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 }"] 171s 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 }'] 171s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 171s def SymKey (s,ciffile): 171s if s=='.': 171s n = 1 171s 171s else: 171s n = int( s[0]) 171s 171s SymKey = n 171s 171s 171s return SymKey 171s 171s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 171s def AtomType (s,ciffile): 171s m = len( s) 171s n = 1 171s 171s if m>1 and s[1] not in '0123456789': 171s n = 2 171s 171s 171s if m>2 and s[2] in '+-': 171s n = 3 171s 171s 171s if m>3 and s[3] in '+-': 171s n = 4 171s 171s 171s AtomType = s[0:n] 171s 171s 171s return AtomType 171s 171s Set sub_subject to space_group_symop 171s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 171s def SymEquiv (c,x,ciffile): 171s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 171s 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)) 171s 171s 171s return SymEquiv 171s 171s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 171s def Closest (v,w,ciffile): 171s d = numpy.subtract(v,w) 171s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 171s 171s Closest = list( [drel_runtime.drel_add(v,t),t]) 171s 171s 171s return Closest 171s 171s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 171s def SymLat (s,ciffile): 171s if s[0]==' ': 171s v = StarList([5,5,5]) 171s 171s else: 171s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 171s 171s SymLat = numpy.subtract(v,5) 171s 171s 171s return SymLat 171s 171s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 171s def Symop (n,t,ciffile): 171s d = drel_runtime.drel_add(t,5) 171s 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])) 171s 171s 171s return Symop 171s 171s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 171s def SeitzFromJones (j,ciffile): 171s joneschrs = "123456xyz/,+- " 171s 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') 171s 171s axis = 0 171s 171s sign = 1 171s 171s inum = 0 171s 171s for i in range(0,numpy.subtract(len( j),1)+1,1): 171s c = j[i] 171s if c not in joneschrs: 171s print( 'illegal char in symmetry xyz') 171s 171s 171s if c==' ': 171s continue 171s 171s 171s if c==',': 171s axis = drel_runtime.aug_add(axis,1) 171s inum = 0 171s 171s sign = 1 171s 171s 171s elif c=='+': 171s sign = drel_runtime.drel_dot(+1,1) 171s 171s elif c=='-': 171s sign = drel_runtime.drel_dot(-1,1) 171s 171s elif c=='x': 171s s[axis,0] = sign 171s 171s elif c=='y': 171s s[axis,1] = sign 171s 171s elif c=='z': 171s s[axis,2] = sign 171s 171s else: 171s if inum==0: 171s m = int( c) 171s 171s if inum==1 and c!='/': 171s print( 'illegal num in symmetry xyz') 171s 171s 171s if inum==2: 171s n = int( c) 171s if n==5: 171s print( 'illegal translation in symmetry xyz') 171s 171s 171s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 171s 171s sign = 1 171s 171s 171s 171s inum = drel_runtime.aug_add(inum,1) 171s 171s 171s 171s 171s 171s SeitzFromJones = s 171s 171s 171s return SeitzFromJones 171s 171s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 171s All recursive calls will set allow_defaults to False 171s Recursion watch: call stack: ['_atom_type.number_in_cell'] 171s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 171s Executing function for _atom_type.number_in_cell: 171s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 171s Function passed variables 'o' 171s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 171s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 171s _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)'] 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 171s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 171s Executing function for _atom_site.type_symbol: 171s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 171s Function passed variables 'o1' 171s Function passed variables 'o2' 171s Function passed variables 'o3' 171s Function passed variables 'c1' 171s Function passed variables 'c2' 171s Function passed variables 'c3' 171s Function passed variables 'c4' 171s Function passed variables 'c5' 171s Function passed variables 'c6' 171s Function passed variables 'c7' 171s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 171s _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'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s 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']} 171s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 171s 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'])] 171s Executing function for _atom_site.site_symmetry_multiplicity: 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 171s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 171s Executing function for _atom_site.fract_xyz: 171s _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)'] 171s _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)'] 171s _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)'] 171s Function passed variables 0.5505 0.6374 0.1605 171s Function passed variables 0.4009 0.5162 0.229 171s Function passed variables 0.2501 0.5707 0.6014 171s Function passed variables 0.417 0.693 0.4954 171s Function passed variables 0.3145 0.6704 0.6425 171s Function passed variables 0.2789 0.7488 0.8378 171s Function passed variables 0.3417 0.8529 0.8859 171s Function passed variables 0.4445 0.8778 0.7425 171s Function passed variables 0.4797 0.7975 0.5487 171s Function passed variables 0.4549 0.6092 0.2873 171s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 171s _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'] 171s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 171s 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']} 171s 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]] 171s Function passed variables [0.5505, 0.6374, 0.1605] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 171s Aliases for _space_group_symop.r: [] 171s Executing function for _space_group_symop.r: 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 171s Aliases for _space_group_symop.seitz_matrix: [] 171s Executing function for _space_group_symop.seitz_matrix: 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s Function passed variables '+x,+y,+z' 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Function passed variables '1/2-x,1/2+y,-z' 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Function passed variables '-x,-y,-z' 171s Multiply -1 and 1 171s Multiply -1 and 1 171s Multiply -1 and 1 171s Function passed variables '1/2+x,1/2-y,+z' 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply 1 and 1 171s Multiply -1 and 1 171s Multiply 1 and 1 171s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 171s _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'] 171s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s 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']} 171s 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]]] 171s 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]] 171s 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]] 171s 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]] 171s 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]] 171s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 171s _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]]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s 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']} 171s 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]]] 171s 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] 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 171s Aliases for _space_group_symop.t: [] 171s Executing function for _space_group_symop.t: 171s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 171s Function passed variables array([[1., 0., 0., 0.], 171s [0., 1., 0., 0.], 171s [0., 0., 1., 0.], 171s [0., 0., 0., 1.]]) 171s Function passed variables array([[-1. , 0. , 0. , 0.5], 171s [ 0. , 1. , 0. , 0.5], 171s [ 0. , 0. , -1. , 0. ], 171s [ 0. , 0. , 0. , 1. ]]) 171s Function passed variables array([[-1., 0., 0., 0.], 171s [ 0., -1., 0., 0.], 171s [ 0., 0., -1., 0.], 171s [ 0., 0., 0., 1.]]) 171s Function passed variables array([[ 1. , 0. , 0. , 0.5], 171s [ 0. , -1. , 0. , 0.5], 171s [ 0. , 0. , 1. , 0. ], 171s [ 0. , 0. , 0. , 1. ]]) 171s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 171s _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]]] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s 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']} 171s 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]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 171s Aliases for _space_group.multiplicity: [] 171s Executing function for _space_group.multiplicity: 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s Set _space_group.multiplicity to derived value 4 171s Function passed variables [0.4009, 0.5162, 0.229] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.2501, 0.5707, 0.6014] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.417, 0.693, 0.4954] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.3145, 0.6704, 0.6425] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.2789, 0.7488, 0.8378] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.3417, 0.8529, 0.8859] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4445, 0.8778, 0.7425] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4797, 0.7975, 0.5487] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Function passed variables [0.4549, 0.6092, 0.2873] 171s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 171s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 171s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[1., 0., 0.], 171s [0., 1., 0.], 171s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., 1., 0.], 171s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[-1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 171s Multiply array([[ 1., 0., 0.], 171s [ 0., -1., 0.], 171s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 171s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 171s _space_group.multiplicity: is_value True provide_value True value 4 171s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 171s _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'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s 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']} 171s 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] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s Function passed variables 'c' 171s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 171s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 171s _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)'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 171s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 171s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 171s Multiply 1.0 and 4.0 171s Function passed variables 'h' 173s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'}x 173s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 173s _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)'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 173s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass'] 173s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 173s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 173s Turning [12.0, 28.0, 0.0] into string 173s 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']} 173s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 173s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 173s CIF_CORE3.0.06 is a DDLm dictionary 173s Import mode All applied to following frames 173s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 173s TEMPL_ATTR1.4.08 is a DDLm dictionary 173s Import mode All applied to following frames 173s [] 173s Loopable cats:[] 173s Expansion list:{} 173s Expansion cat/obj values: {} 173s Keys for categories{} 173s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 173s COM_VAL1.4.05 is a DDLm dictionary 173s Import mode All applied to following frames 173s [] 173s Loopable cats:[] 173s Expansion list:{} 173s Expansion cat/obj values: {} 173s Keys for categories{} 173s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 173s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 173s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 173s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 174s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 174s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 174s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 174s Target id: _atom_site.site_symmetry_multiplicity 174s Found explicit loop category alias: a for atom_site 174s Target id: _diffrn_refln.hkl 174s Found explicit loop category alias: a for diffrn_refln 174s Target id: geom_torsion 174s Syntax error at position 1410, line 49490 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: _geom_hbond.angle_dha 174s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 174s Found explicit loop category alias: d for diffrn_standard_refln 174s Target id: _cell.convert_uij_to_betaij 174s Found explicit loop category alias: c for cell 174s Target id: _refln.f_meas_su 174s Target id: _diffrn_orient_matrix.ubij 174s Found explicit loop category alias: o for diffrn_orient_matrix 174s Target id: _refln.b_calc 174s Target id: _space_group.crystal_system 174s Target id: _atom_sites_cartn_transform.mat_21 174s Target id: _atom_type_scat.dispersion_real 174s Found explicit loop category alias: q for atom_type_scat 174s Target id: _space_group.multiplicity 174s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 174s Target id: _model_site.fract_xyz 174s Found explicit loop category alias: m for model_site 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_site 174s Target id: _atom_type_scat.dispersion 174s Found explicit loop category alias: s for atom_type_scat 174s Target id: _atom_sites_cartn_transform.mat_33 174s Target id: _refln.f_calc 174s Target id: _cell.reciprocal_angle_beta 174s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 174s Target id: _refln.f_complex 174s Found explicit loop category alias: r for refln 174s Found category used as item tag: subscribing 174s Set sub_subject to atom_type_scat 174s Target id: _cell.vector_b 174s Target id: _atom_sites_fract_transform.vector 174s Found explicit loop category alias: t for atom_sites_fract_transform 174s Target id: _cell.reciprocal_vector_a 174s Found explicit loop category alias: c for cell 174s Target id: _cell.convert_uiso_to_uij 174s Found explicit loop category alias: c for cell 174s Target id: _cell.reciprocal_orthogonal_matrix 174s Target id: _cell.metric_tensor 174s Found explicit loop category alias: c for cell 174s Target id: _cell.orthogonal_matrix 174s Found explicit loop category alias: c for cell 174s Target id: _atom_sites_cartn_transform.matrix 174s Target id: _refln.hkl 174s Found explicit loop category alias: r for refln 174s Target id: _space_group_symop.seitz_matrix 174s Target id: _atom_sites_cartn_transform.mat_13 174s Target id: _atom_site_aniso.type_symbol 174s Target id: _atom_type.number_in_cell 174s Found explicit loop category alias: t for atom_type 174s Target id: _space_group_symop.id 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: _refln.f_squared_calc 174s Target id: _diffrn_orient_refln.hkl 174s Found explicit loop category alias: a for diffrn_orient_refln 174s Target id: _cell.reciprocal_length_c 174s Target id: _cell.reciprocal_vector_c 174s Found explicit loop category alias: c for cell 174s Target id: _cell.atomic_mass 174s Target id: _diffrn_reflns.limit_min 174s Found explicit loop category alias: t for diffrn_reflns 174s Target id: _exptl_crystal.density_diffrn 174s Target id: _refln.a_meas 174s Target id: _atom_site_aniso.matrix_u 174s Found explicit loop category alias: a for atom_site_aniso 174s Target id: _refln.f_meas 174s Target id: geom_contact 174s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 174s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 174s Found explicit loop category alias: a for atom_site 174s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 174s Found explicit loop category alias: a for atom_site 174s Target id: _refln.b_meas 174s Target id: _refln.f_squared_meas_su 174s Target id: _cell.vector_a 174s Target id: _cell.reciprocal_angle_gamma 174s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 174s Target id: _refln.phase_calc 174s Target id: _refine_diff.density_max 174s Target id: _space_group_symop.r 174s Target id: _exptl_crystal_face.hkl 174s Found explicit loop category alias: f for exptl_crystal_face 174s Target id: _refine_ls.f_calc_precision 174s Target id: _cell.reciprocal_length_b 174s Target id: _diffrn_reflns.limit_max 174s Found explicit loop category alias: t for diffrn_reflns 174s Target id: _refln.sin_theta_over_lambda 174s Found explicit loop category alias: r for refln 174s Target id: _atom_sites_cartn_transform.mat_12 174s Target id: _refine_ls.r_factor_all 174s Target id: _refln.d_spacing 174s Target id: _cell.reciprocal_metric_tensor 174s Found explicit loop category alias: c for cell 174s Target id: _atom_type.key 174s Target id: _atom_sites_fract_transform.matrix 174s Found explicit loop category alias: a for atom_sites_fract_transform 174s Target id: _atom_type_scat.cromer_mann_coeffs 174s Found explicit loop category alias: t for atom_type_scat 174s Target id: _display_colour.rgb 174s Found explicit loop category alias: c for display_colour 174s Target id: _atom_sites_cartn_transform.vector 174s Target id: _refln.form_factor_table 174s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 174s Target id: _atom_sites_cartn_transform.mat_22 174s Target id: _atom_sites_cartn_transform.mat_11 174s Target id: _model_site.type_symbol 174s Target id: _reflns_shell.d_res_limits 174s Found explicit loop category alias: s for reflns_shell 174s Target id: _model_site.cartn_xyz 174s Found explicit loop category alias: m for model_site 174s Target id: _cell.volume 174s Found explicit loop category alias: c for cell 174s Target id: _reflns.limit_max 174s Found explicit loop category alias: t for reflns 174s Target id: _cell.reciprocal_vector_b 174s Found explicit loop category alias: c for cell 174s Target id: _refln.a_calc 174s Target id: _atom_site.type_symbol 174s Target id: _atom_sites_cartn_transform.mat_31 174s Target id: _refine_diff.density_rms 174s Target id: _atom_site.fract_xyz 174s Found explicit loop category alias: a for atom_site 174s Target id: _atom_site_aniso.matrix_b 174s Found explicit loop category alias: a for atom_site_aniso 174s Target id: _exptl_crystal.colour 174s Target id: _reflns.limit_min 174s Found explicit loop category alias: t for reflns 174s Target id: _space_group_symop.t 174s Target id: _atom_sites_cartn_transform.mat_32 174s 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 }"] 174s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 174s 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 }'] 174s 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 }'] 174s 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 }"] 174s 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 }"] 174s 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 }'] 174s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 174s def SymKey (s,ciffile): 174s if s=='.': 174s n = 1 174s 174s else: 174s n = int( s[0]) 174s 174s SymKey = n 174s 174s 174s return SymKey 174s 174s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 174s def AtomType (s,ciffile): 174s m = len( s) 174s n = 1 174s 174s if m>1 and s[1] not in '0123456789': 174s n = 2 174s 174s 174s if m>2 and s[2] in '+-': 174s n = 3 174s 174s 174s if m>3 and s[3] in '+-': 174s n = 4 174s 174s 174s AtomType = s[0:n] 174s 174s 174s return AtomType 174s 174s Set sub_subject to space_group_symop 174s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 174s def SymEquiv (c,x,ciffile): 174s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 174s 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)) 174s 174s 174s return SymEquiv 174s 174s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 174s def Closest (v,w,ciffile): 174s d = numpy.subtract(v,w) 174s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 174s 174s Closest = list( [drel_runtime.drel_add(v,t),t]) 174s 174s 174s return Closest 174s 174s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 174s def SymLat (s,ciffile): 174s if s[0]==' ': 174s v = StarList([5,5,5]) 174s 174s else: 174s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 174s 174s SymLat = numpy.subtract(v,5) 174s 174s 174s return SymLat 174s 174s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 174s def Symop (n,t,ciffile): 174s d = drel_runtime.drel_add(t,5) 174s 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])) 174s 174s 174s return Symop 174s 174s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 174s def SeitzFromJones (j,ciffile): 174s joneschrs = "123456xyz/,+- " 174s 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') 174s 174s axis = 0 174s 174s sign = 1 174s 174s inum = 0 174s 174s for i in range(0,numpy.subtract(len( j),1)+1,1): 174s c = j[i] 174s if c not in joneschrs: 174s print( 'illegal char in symmetry xyz') 174s 174s 174s if c==' ': 174s continue 174s 174s 174s if c==',': 174s axis = drel_runtime.aug_add(axis,1) 174s inum = 0 174s 174s sign = 1 174s 174s 174s elif c=='+': 174s sign = drel_runtime.drel_dot(+1,1) 174s 174s elif c=='-': 174s sign = drel_runtime.drel_dot(-1,1) 174s 174s elif c=='x': 174s s[axis,0] = sign 174s 174s elif c=='y': 174s s[axis,1] = sign 174s 174s elif c=='z': 174s s[axis,2] = sign 174s 174s else: 174s if inum==0: 174s m = int( c) 174s 174s if inum==1 and c!='/': 174s print( 'illegal num in symmetry xyz') 174s 174s 174s if inum==2: 174s n = int( c) 174s if n==5: 174s print( 'illegal translation in symmetry xyz') 174s 174s 174s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 174s 174s sign = 1 174s 174s 174s 174s inum = drel_runtime.aug_add(inum,1) 174s 174s 174s 174s 174s 174s SeitzFromJones = s 174s 174s 174s return SeitzFromJones 174s 174s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 174s All recursive calls will set allow_defaults to False 174s Recursion watch: call stack: ['_refln.F_calc'] 174s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 174s Executing function for _refln.f_calc: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 174s Aliases for _refln.f_complex: [] 174s Executing function for _refln.f_complex: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 174s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 174s Executing function for _refln.hkl: 174s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 174s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 174s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 174s Function passed variables 0 0 3 174s Function passed variables 0 1 1 174s Function passed variables 1 1 1 174s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 174s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 174s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 174s 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']} 174s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 174s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 174s Executing function for _refln.form_factor_table: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 174s 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'])] 174s Executing function for _refln.sin_theta_over_lambda: 174s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 174s Function passed variables array([0, 0, 3]) 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 174s Aliases for _cell.reciprocal_metric_tensor: [] 174s Executing function for _cell.reciprocal_metric_tensor: 174s 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'] 174s Aliases for _cell.reciprocal_vector_a: [] 174s Executing function for _cell.reciprocal_vector_a: 174s 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'] 174s Aliases for _cell.vector_b: [] 174s Executing function for _cell.vector_b: 174s 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'] 174s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 174s Executing function for _cell.orthogonal_matrix: 174s _cell.length_a: is_value False provide_value True value '11.520(12)' 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s Multiply 11.52 and 0.9998942911478927 174s 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'] 174s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 174s Executing function for _cell.reciprocal_angle_gamma: 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s Multiply 6.123233995736766e-17 and -0.014539825647274367 174s _cell.angle_gamma: is_value False provide_value True value '90.00000' 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s Multiply 1.0 and 0.9998942911478927 174s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 174s Multiply 11.518782234023725 and 1.0 174s _cell.length_a: is_value False provide_value True value '11.520(12)' 174s Multiply -1 and 11.52 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s Multiply -11.52 and 0.9998942911478927 174s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 174s Multiply -11.518782234023725 and -1.6081226496766364e-16 174s _cell.length_b: is_value False provide_value True value '11.210(11)' 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s Multiply 11.21 and 1.0 174s _cell.length_a: is_value False provide_value True value '11.520(12)' 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s Multiply 11.52 and -0.014539825647274367 174s _cell.length_b: is_value False provide_value True value '11.210(11)' 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s Multiply 11.21 and 6.123233995736766e-17 174s _cell.length_c: is_value False provide_value True value '4.920(5)' 174s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 174s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 174s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 174s 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'] 174s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 174s Executing function for _cell.vector_c: 174s _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]] 174s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 174s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 174s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 174s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 174s _cell.volume: is_value False provide_value True value '635.3' 174s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s 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'] 174s Aliases for _cell.reciprocal_vector_b: [] 174s Executing function for _cell.reciprocal_vector_b: 174s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 174s 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'] 174s Aliases for _cell.vector_a: [] 174s Executing function for _cell.vector_a: 174s _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]] 174s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 174s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 174s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 174s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 174s _cell.volume: is_value False provide_value True value '635.3' 174s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 174s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s 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'] 174s Aliases for _cell.reciprocal_vector_c: [] 174s Executing function for _cell.reciprocal_vector_c: 174s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 174s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 174s _cell.volume: is_value False provide_value True value '635.3' 174s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 174s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 174s 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]] 174s 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]] 174s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 174s Function passed variables array([0, 1, 1]) 174s _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]] 174s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 174s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 174s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 174s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 174s Function passed variables array([1, 1, 1]) 174s _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]] 174s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 174s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 174s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 174s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 174s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.index_k'] 174s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 174s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 174s 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']} 174s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 174s Function passed variables 0.30490917676688184 174s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 174s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol'] 174s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 174s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 174s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 174s Derivation of _diffrn_radiation.probe failed, None returned 174s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 174s Derivation of _refln.form_factor_table failed, None returned 174s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 174s Derivation of _refln.f_complex failed, None returned 174s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 174s All recursive calls will set allow_defaults to True 174s Recursion watch: call stack: ['_refln.F_calc'] 174s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 174s Executing function for _refln.f_calc: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 174s Aliases for _refln.f_complex: [] 174s Executing function for _refln.f_complex: 174s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 174s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 174s Executing function for _refln.form_factor_table: 174s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 174s Function passed variables 0.30490917676688184 174s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 174s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.symbol'] 174s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 174s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 174s Set _diffrn_radiation.probe to derived value 'x-ray' 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 174s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 174s Executing function for _atom_type_scat.cromer_mann_coeffs: 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_c: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.symbol'] 174s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 174s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 174s 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']} 174s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_a1: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol'] 174s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 174s 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']} 174s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_b1: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 174s 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']} 174s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_a2: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 174s 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']} 174s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_b2: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 174s 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']} 174s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_a3: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 174s 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']} 174s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_b3: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 174s 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']} 174s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_a4: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 174s 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']} 174s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 174s 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'] 174s Aliases for _atom_type_scat.cromer_mann_b4: [] 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 174s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 174s 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']} 174s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 174s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 174s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 174s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 174s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s 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']} 174s 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]] 174s Multiply -1 and 13.2771 174s Multiply -13.2771 and 0.30490917676688184 174s Multiply -4.048309630851567 and 0.30490917676688184 174s Multiply 3.0485 and 0.29101898981592705 174s Multiply -1 and 5.7011 174s Multiply -5.7011 and 0.30490917676688184 174s Multiply -1.7383177076656702 and 0.30490917676688184 174s Multiply 2.2868 and 0.588587887901539 174s Multiply -1 and 0.3239 174s Multiply -0.3239 and 0.30490917676688184 174s Multiply -0.09876008235479304 and 0.30490917676688184 174s Multiply 1.5463 and 0.9703360197013864 174s Multiply -1 and 32.9089 174s Multiply -32.9089 and 0.30490917676688184 174s Multiply -10.034225607303638 and 0.30490917676688184 174s Multiply 0.867 and 0.04690985632547541 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 20.8439 174s Multiply -20.8439 and 0.30490917676688184 174s Multiply -6.355496389611209 and 0.30490917676688184 174s Multiply 2.31 and 0.1440133648720739 174s Multiply -1 and 10.2075 174s Multiply -10.2075 and 0.30490917676688184 174s Multiply -3.112360421847946 and 0.30490917676688184 174s Multiply 1.02 and 0.3871328922666993 174s Multiply -1 and 0.5687 174s Multiply -0.5687 and 0.30490917676688184 174s Multiply -0.1734018488273257 and 0.30490917676688184 174s Multiply 1.5886 and 0.9485015883890924 174s Multiply -1 and 51.6512 174s Multiply -51.6512 and 0.30490917676688184 174s Multiply -15.748924871021568 and 0.30490917676688184 174s Multiply 0.865 and 0.00821337203135163 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 10.5109 174s Multiply -10.5109 and 0.30490917676688184 174s Multiply -3.2048698660790182 and 0.30490917676688184 174s Multiply 0.493002 and 0.3763656132000125 174s Multiply -1 and 26.1257 174s Multiply -26.1257 and 0.30490917676688184 174s Multiply -7.965965679458525 and 0.30490917676688184 174s Multiply 0.322912 and 0.0881340756126474 174s Multiply -1 and 3.14236 174s Multiply -3.14236 and 0.30490917676688184 174s Multiply -0.9581344007051789 and 0.30490917676688184 174s Multiply 0.140191 and 0.7466610304373589 174s Multiply -1 and 57.7997 174s Multiply -57.7997 and 0.30490917676688184 174s Multiply -17.62365894437274 and 0.30490917676688184 174s Multiply 0.04081 and 0.004637335421289795 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Function passed variables 0.11099266814183358 174s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 174s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b2'] 174s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 13.2771 174s Multiply -13.2771 and 0.11099266814183358 174s Multiply -1.4736607541859386 and 0.11099266814183358 174s Multiply 3.0485 and 0.8491108472655889 174s Multiply -1 and 5.7011 174s Multiply -5.7011 and 0.11099266814183358 174s Multiply -0.6327803003434074 and 0.11099266814183358 174s Multiply 2.2868 and 0.9321756896230838 174s Multiply -1 and 0.3239 174s Multiply -0.3239 and 0.11099266814183358 174s Multiply -0.035950525211139894 and 0.11099266814183358 174s Multiply 1.5463 and 0.9960177057338953 174s Multiply -1 and 32.9089 174s Multiply -32.9089 and 0.11099266814183358 174s Multiply -3.6526466166127873 and 0.11099266814183358 174s Multiply 0.867 and 0.6666987436723893 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 20.8439 174s Multiply -20.8439 and 0.11099266814183358 174s Multiply -2.313520075481565 and 0.11099266814183358 174s Multiply 2.31 and 0.7735354603668174 174s Multiply -1 and 10.2075 174s Multiply -10.2075 and 0.11099266814183358 174s Multiply -1.1329576600577662 and 0.11099266814183358 174s Multiply 1.02 and 0.8818352837078964 174s Multiply -1 and 0.5687 174s Multiply -0.5687 and 0.11099266814183358 174s Multiply -0.06312153037226076 and 0.11099266814183358 174s Multiply 1.5886 and 0.9930184579202513 174s Multiply -1 and 51.6512 174s Multiply -51.6512 and 0.11099266814183358 174s Multiply -5.732904500727475 and 0.11099266814183358 174s Multiply 0.865 and 0.5292415332474727 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 10.5109 174s Multiply -10.5109 and 0.11099266814183358 174s Multiply -1.1666328355719984 and 0.11099266814183358 174s Multiply 0.493002 and 0.8785454022227172 174s Multiply -1 and 26.1257 174s Multiply -26.1257 and 0.11099266814183358 174s Multiply -2.8997611500731013 and 0.11099266814183358 174s Multiply 0.322912 and 0.7248052890535747 174s Multiply -1 and 3.14236 174s Multiply -3.14236 and 0.11099266814183358 174s Multiply -0.34877892066217214 and 0.11099266814183358 174s Multiply 0.140191 and 0.9620278265607721 174s Multiply -1 and 57.7997 174s Multiply -57.7997 and 0.11099266814183358 174s Multiply -6.4153429207975385 and 0.11099266814183358 174s Multiply 0.04081 and 0.49063440175116674 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Function passed variables 0.11971570659257974 174s names in cat = {'_atom_type.oxidation_number', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.description', '_atom_type.radius_contact', '_atom_type.atomic_number', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type.display_colour', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.number_in_cell', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_imag_cu', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_source', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b2'} 174s names in cat -> ['_atom_type.oxidation_number', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.atomic_mass', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b2'] 174s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 13.2771 174s Multiply -13.2771 and 0.11971570659257974 174s Multiply -1.5894774080003407 and 0.11971570659257974 174s Multiply 3.0485 and 0.8267231443789187 174s Multiply -1 and 5.7011 174s Multiply -5.7011 and 0.11971570659257974 174s Multiply -0.6825112148549564 and 0.11971570659257974 174s Multiply 2.2868 and 0.9215416430914565 174s Multiply -1 and 0.3239 174s Multiply -0.3239 and 0.11971570659257974 174s Multiply -0.03877591736533658 and 0.11971570659257974 174s Multiply 1.5463 and 0.9953686714839597 174s Multiply -1 and 32.9089 174s Multiply -32.9089 and 0.11971570659257974 174s Multiply -3.9397122166845477 and 0.11971570659257974 174s Multiply 0.867 and 0.6239747152965281 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 20.8439 174s Multiply -20.8439 and 0.11971570659257974 174s Multiply -2.495342216645073 and 0.11971570659257974 174s Multiply 2.31 and 0.7417584286682923 174s Multiply -1 and 10.2075 174s Multiply -10.2075 and 0.11971570659257974 174s Multiply -1.2219980750437576 and 0.11971570659257974 174s Multiply 1.02 and 0.8639050923674326 174s Multiply -1 and 0.5687 174s Multiply -0.5687 and 0.11971570659257974 174s Multiply -0.0680823223392001 and 0.11971570659257974 174s Multiply 1.5886 and 0.9918826021322389 174s Multiply -1 and 51.6512 174s Multiply -51.6512 and 0.11971570659257974 174s Multiply -6.183459904354655 and 0.11971570659257974 174s Multiply 0.865 and 0.4769911834315142 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s Multiply -1 and 10.5109 174s Multiply -10.5109 and 0.11971570659257974 174s Multiply -1.2583198204239463 and 0.11971570659257974 174s Multiply 0.493002 and 0.8601567435315477 174s Multiply -1 and 26.1257 174s Multiply -26.1257 and 0.11971570659257974 174s Multiply -3.1276566357257605 and 0.11971570659257974 174s Multiply 0.322912 and 0.6876814038335244 174s Multiply -1 and 3.14236 174s Multiply -3.14236 and 0.11971570659257974 174s Multiply -0.37618984776825887 and 0.11971570659257974 174s Multiply 0.140191 and 0.9559632257698577 174s Multiply -1 and 57.7997 174s Multiply -57.7997 and 0.11971570659257974 174s Multiply -6.919531926339132 and 0.11971570659257974 174s Multiply 0.04081 and 0.43675772011205416 174s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.index_k'] 174s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 174s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 174s 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']} 174s 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}] 174s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 174s names in cat = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 174s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.U_23'] 174s _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)'] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 174s 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'])] 174s Executing function for _atom_site.site_symmetry_multiplicity: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 174s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 174s Executing function for _atom_site.fract_xyz: 174s _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)'] 174s _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)'] 174s _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)'] 174s Function passed variables 0.5505 0.6374 0.1605 174s Function passed variables 0.4009 0.5162 0.229 174s Function passed variables 0.2501 0.5707 0.6014 174s Function passed variables 0.417 0.693 0.4954 174s Function passed variables 0.3145 0.6704 0.6425 174s Function passed variables 0.2789 0.7488 0.8378 174s Function passed variables 0.3417 0.8529 0.8859 174s Function passed variables 0.4445 0.8778 0.7425 174s Function passed variables 0.4797 0.7975 0.5487 174s Function passed variables 0.4549 0.6092 0.2873 174s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 174s _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'] 174s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 174s 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']} 174s 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]] 174s Function passed variables [0.5505, 0.6374, 0.1605] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 174s Aliases for _space_group_symop.r: [] 174s Executing function for _space_group_symop.r: 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 174s Aliases for _space_group_symop.seitz_matrix: [] 174s Executing function for _space_group_symop.seitz_matrix: 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s Function passed variables '+x,+y,+z' 174s Multiply 1 and 1 174s Multiply 1 and 1 174s Multiply 1 and 1 174s Function passed variables '1/2-x,1/2+y,-z' 174s Multiply 1 and 1 174s Multiply -1 and 1 174s Multiply 1 and 1 174s Multiply 1 and 1 174s Multiply -1 and 1 174s Function passed variables '-x,-y,-z' 174s Multiply -1 and 1 174s Multiply -1 and 1 174s Multiply -1 and 1 174s Function passed variables '1/2+x,1/2-y,+z' 174s Multiply 1 and 1 174s Multiply 1 and 1 174s Multiply 1 and 1 174s Multiply -1 and 1 174s Multiply 1 and 1 174s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 174s _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'] 174s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 174s 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']} 174s 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]]] 174s 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]] 174s 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]] 174s 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]] 174s 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]] 174s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 174s _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]]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s 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']} 174s 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]]] 174s 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] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 174s Aliases for _space_group_symop.t: [] 174s Executing function for _space_group_symop.t: 174s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 174s Function passed variables array([[1., 0., 0., 0.], 174s [0., 1., 0., 0.], 174s [0., 0., 1., 0.], 174s [0., 0., 0., 1.]]) 174s Function passed variables array([[-1. , 0. , 0. , 0.5], 174s [ 0. , 1. , 0. , 0.5], 174s [ 0. , 0. , -1. , 0. ], 174s [ 0. , 0. , 0. , 1. ]]) 174s Function passed variables array([[-1., 0., 0., 0.], 174s [ 0., -1., 0., 0.], 174s [ 0., 0., -1., 0.], 174s [ 0., 0., 0., 1.]]) 174s Function passed variables array([[ 1. , 0. , 0. , 0.5], 174s [ 0. , -1. , 0. , 0.5], 174s [ 0. , 0. , 1. , 0. ], 174s [ 0. , 0. , 0. , 1. ]]) 174s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 174s _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]]] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s 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']} 174s 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]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 174s Aliases for _space_group.multiplicity: [] 174s Executing function for _space_group.multiplicity: 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s Set _space_group.multiplicity to derived value 4 174s Function passed variables [0.4009, 0.5162, 0.229] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.2501, 0.5707, 0.6014] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.417, 0.693, 0.4954] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.3145, 0.6704, 0.6425] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.2789, 0.7488, 0.8378] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.3417, 0.8529, 0.8859] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.4445, 0.8778, 0.7425] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.4797, 0.7975, 0.5487] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Function passed variables [0.4549, 0.6092, 0.2873] 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., 1., 0.], 174s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[-1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply array([[ 1., 0., 0.], 174s [ 0., -1., 0.], 174s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 174s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 174s _space_group.multiplicity: is_value True provide_value True value 4 174s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 174s _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'] 174s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 174s 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']} 174s 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] 174s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 174s Multiply 4.0 and 1.0 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 174s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 174s Executing function for _atom_site.type_symbol: 174s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s Function passed variables 'o1' 174s Function passed variables 'o2' 174s Function passed variables 'o3' 174s Function passed variables 'c1' 174s Function passed variables 'c2' 174s Function passed variables 'c3' 174s Function passed variables 'c4' 174s Function passed variables 'c5' 174s Function passed variables 'c6' 174s Function passed variables 'c7' 174s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 174s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 174s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 174s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 174s 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']} 174s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 174s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 174s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 174s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 174s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 174s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 174s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 174s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 174s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 174s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 174s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 174s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 174s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s 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]] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 174s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 174s Executing function for _atom_type_scat.dispersion: 174s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 174s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 174s Function passed variables 0.047 0.032 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 174s Aliases for _reflns.apply_dispersion_to_fcalc: [] 174s **Tried pullbacks, obtained for reflns {} 174s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 174s Function passed variables 0.017 0.009 174s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 174s Function passed variables 0.0 0.0 174s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 174s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3'] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value False value [3.0485, 2.31, 0.493002] 174s Turning [3.0485, 2.31, 0.493002] into string 174s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 174s 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']} 174s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 174s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 174s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 174s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 174s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 174s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 174s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 174s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 174s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 174s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 174s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 174s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 174s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 174s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 174s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 174s 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)] 174s Multiply 4.0 and (4.072055605205534+0.032j) 174s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 174s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 174s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 174s Multiply -1 and array([0, 0, 3]) 174s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 174s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 174s [0., 1., 0.], 174s [0., 0., 1.]]) 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 174s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 174s Executing function for _atom_site.tensor_beta: 174s _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)'] 174s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 174s Function passed variables 'o1' 'uani' 0.035 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 174s Aliases for _atom_site_aniso.matrix_u: [] 174s Executing function for _atom_site_aniso.matrix_u: 174s _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)'] 174s _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)'] 174s _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)'] 174s _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)'] 174s _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)'] 174s _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)'] 174s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 174s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 174s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 174s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 174s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 174s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 174s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 174s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 174s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 174s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 174s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_23', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_11', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13'] 174s _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)'] 174s _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]]] 174s 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']} 174s 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]]] 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 174s Aliases for _cell.convert_uij_to_betaij: [] 174s Executing function for _cell.convert_uij_to_betaij: 174s Multiply 1.4142 and 3.141592653589793 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 174s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 174s Executing function for _cell.reciprocal_length_a: 174s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 174s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 174s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 174s Executing function for _cell.reciprocal_length_b: 174s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 174s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 174s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 174s Executing function for _cell.reciprocal_length_c: 174s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 174s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 174s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 174s [0. , 0.08920574, 0. ], 174s [0. , 0. , 0.20327278]]) 174s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Multiply matrix([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 174s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 174s [-0.00317061, 0.01307879, -0.00277429], 174s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'o2' 'uiso' 0.033 None 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 174s Aliases for _cell.convert_uiso_to_uij: [] 174s Executing function for _cell.convert_uiso_to_uij: 174s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 174s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 174s Executing function for _cell.reciprocal_angle_beta: 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s _cell.angle_gamma: is_value False provide_value True value '90.00000' 174s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s _cell.angle_gamma: is_value False provide_value True value '90.00000' 174s Multiply 1.0 and 1.0 174s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 174s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 174s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 174s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 174s Executing function for _cell.reciprocal_angle_alpha: 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s _cell.angle_gamma: is_value False provide_value True value '90.00000' 174s Multiply -0.014539825647274367 and 6.123233995736766e-17 174s _cell.angle_alpha: is_value False provide_value True value '90.00000' 174s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 174s _cell.angle_gamma: is_value False provide_value True value '90.00000' 174s Multiply 0.9998942911478927 and 1.0 174s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 174s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 174s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 174s 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]] 174s 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]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 174s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 174s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 174s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 174s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 174s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'o3' 'uani' 0.043 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 174s [-0.003, 0.033, -0.007], 174s [ 0.018, -0.007, 0.064]]) 174s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 174s [-0.00118898, 0.01307879, -0.00277429], 174s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c1' 'uani' 0.029 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 174s [ 0. , 0.036, -0.004], 174s [ 0.005, -0.004, 0.023]]) 174s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 174s [ 0. , 0.01426777, -0.00158531], 174s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c2' 'uani' 0.031 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 174s [ 0.003, 0.032, -0.007], 174s [ 0.003, -0.007, 0.035]]) 174s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 174s [ 0.00118898, 0.01268246, -0.00277429], 174s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c3' 'uani' 0.04 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 174s [ 0.011, 0.041, -0.01 ], 174s [ 0.003, -0.01 , 0.035]]) 174s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 174s [ 0.0043596 , 0.0162494 , -0.00396327], 174s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c4' 'uani' 0.045 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 174s [ 0.014, 0.034, -0.01 ], 174s [-0.006, -0.01 , 0.045]]) 174s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 174s [ 0.00554858, 0.01347511, -0.00396327], 174s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c5' 'uani' 0.045 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 174s [ 0.011, 0.042, -0.01 ], 174s [-0.002, -0.01 , 0.035]]) 174s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 174s [ 0.0043596 , 0.01664573, -0.00396327], 174s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c6' 'uani' 0.038 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 174s [ 0.003, 0.026, -0.005], 174s [-0.002, -0.005, 0.044]]) 174s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 174s [ 0.00118898, 0.0103045 , -0.00198163], 174s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) 174s Function passed variables 'c7' 'uani' 0.029 None 174s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.label', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_22', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su'} 174s names in cat -> ['_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 174s _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)'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 174s _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]]] 174s _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]] 174s Multiply array([[0.3857026 , 0. , 0. ], 174s [0. , 0.39632687, 0. ], 174s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 174s [ 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.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site.fract_x', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.label'] 175s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 175s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 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: ['_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']} 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.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.t'] 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.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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: ['_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']} 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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([[ 0.00416546, 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([0.417 , 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, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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([[ 0.00416546, 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([ 0.083 , 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, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-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([-0.417 , -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, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 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([[ 0.00416546, 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'] 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.site_symmetry_multiplicity: is_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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, 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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, 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[0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-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], 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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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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, -0.0017896308895754979], [-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([ 0.8417, -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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.occupancy', '_atom_site_aniso.B_12', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site_aniso.ratio', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.site_symmetry_order', '_atom_site.fract_xyz', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.label_component_0', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site_aniso.B_23_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23'} 175s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label', '_atom_site.adp_type', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'] 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.site_symmetry_multiplicity: is_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_description', '_space_group_symop.R'} 175s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix', '_space_group_symop.R'] 175s _space_group_symop.operation_xyz: is_value False provide_value True 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 176s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]]x 176s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 176s Multiply array([[ 1., 0., 0.], 176s [ 0., -1., 0.], 176s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 176s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 176s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 176s Multiply 6.283185307179586 and 1.133 176s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 176s _space_group.multiplicity: is_value True provide_value True value 4 176s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_k'] 176s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 176s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 176s 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']} 176s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 176s Function passed variables (-24.483011935688943-0.14531513873147284j) 176s Function passed variables (-32.10013070476691-0.022105624142555236j) 176s Function passed variables (6.968572973478574+0.03567944175180271j) 176s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.hkl', '_refln.f_meas', '_refln.index_l', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.index_k'] 176s _refln.f_complex: is_value True provide_value False value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 176s Turning [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] into string 176s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 176s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 176s 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']} 176s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 176s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 176s CIF_CORE3.0.06 is a DDLm dictionary 176s Import mode All applied to following frames 177s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 177s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 177s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 177s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 177s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 177s Doing full dictionary initialisation 177s Target id: geom_angle 177s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 177s dmin = ciffile['_geom.bond_distance_min'] 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 i in __loop_range1: 177s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 j in __loop_range2: 177s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 177s continue 177s 177s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 177s 177s d1 = numpy.linalg.norm( v1) 177s 177s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 177s continue 177s 177s 177s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 177s 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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_range3 = range(len(ciffile[__pycitems[0]])) 177s __loop_range3 = [a for a in __loop_range3 if a > j] 177s for k in __loop_range3: 177s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 177s continue 177s 177s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 177s 177s d2 = numpy.linalg.norm( v2) 177s 177s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 177s continue 177s 177s 177s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 177s 177s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 177s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 177s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 177s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 177s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 177s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 177s 177s 177s 177s 177s 177s 177s 177s 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: _diffrn_reflns_transf_matrix.tij 177s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 177s Target id: _atom_site.site_symmetry_multiplicity 177s Found explicit loop category alias: a for atom_site 177s Target id: _diffrn_refln.hkl 177s Found explicit loop category alias: a for diffrn_refln 177s Target id: geom_torsion 177s Syntax error at position 1410, line 55544 token =, value = 177s Surrounding text: .atom_site_label_1 = m1.label 177s .atom_site_label_2 *= m2.label 177s .atom_site_label_3 = m3.label 177s 177s Syntax error in method for geom_torsion; leaving as is 177s ("", 'SyntaxError()') 177s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 177s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 177s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 177s tok = call_errorfunc(self.errorfunc, errtoken, self) 177s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 177s r = errorfunc(token) 177s ^^^^^^^^^^^^^^^^ 177s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 177s raise SyntaxError 177s None 177s Target id: _geom_hbond.angle_dha 177s Found explicit loop category alias: a for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _atom_type_scat.dispersion_imag 177s Found explicit loop category alias: q for atom_type_scat 177s Target id: _diffrn_standard_refln.hkl 177s Found explicit loop category alias: d for diffrn_standard_refln 177s Target id: _cell.convert_uij_to_betaij 177s Found explicit loop category alias: c for cell 177s Target id: _refln.f_meas_su 177s Target id: _diffrn_orient_matrix.ubij 177s Found explicit loop category alias: o for diffrn_orient_matrix 177s Target id: _refln.b_calc 177s Target id: _space_group.crystal_system 177s Target id: _atom_sites_cartn_transform.mat_21 177s Target id: _atom_type_scat.dispersion_real 177s Found explicit loop category alias: q for atom_type_scat 177s Target id: _space_group.multiplicity 177s Target id: _cell.reciprocal_length_a 177s Target id: _model_site.adp_matrix_beta 177s Found explicit loop category alias: m for model_site 177s Set sub_subject to atom_site 177s Set sub_subject to space_group_symop 177s Target id: _atom_sites_cartn_transform.mat_23 177s Target id: _model_site.fract_xyz 177s Found explicit loop category alias: m for model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _atom_type_scat.dispersion 177s Found explicit loop category alias: s for atom_type_scat 177s Target id: _atom_sites_cartn_transform.mat_33 177s Target id: _refln.f_calc 177s Target id: _cell.reciprocal_angle_beta 177s Found explicit loop category alias: c for cell 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: _geom_hbond.distance_ha 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _refln.f_squared_meas 177s Target id: _refln.f_complex 177s Found explicit loop category alias: r for refln 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type_scat 177s Target id: _cell.vector_b 177s Target id: _atom_sites_fract_transform.vector 177s Found explicit loop category alias: t for atom_sites_fract_transform 177s Target id: _cell.reciprocal_vector_a 177s Found explicit loop category alias: c for cell 177s Target id: _cell.convert_uiso_to_uij 177s Found explicit loop category alias: c for cell 177s Target id: _cell.reciprocal_orthogonal_matrix 177s Target id: _cell.metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _cell.orthogonal_matrix 177s Found explicit loop category alias: c for cell 177s Target id: _atom_sites_cartn_transform.matrix 177s Target id: _refln.hkl 177s Found explicit loop category alias: r for refln 177s Target id: _space_group_symop.seitz_matrix 177s Target id: _atom_sites_cartn_transform.mat_13 177s Target id: _atom_site_aniso.type_symbol 177s Target id: _atom_type.number_in_cell 177s Found explicit loop category alias: t for atom_type 177s Target id: _space_group_symop.id 177s Target id: _geom_hbond.distance_da 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _refln.f_squared_calc 177s Target id: _diffrn_orient_refln.hkl 177s Found explicit loop category alias: a for diffrn_orient_refln 177s Target id: _cell.reciprocal_length_c 177s Target id: _cell.reciprocal_vector_c 177s Found explicit loop category alias: c for cell 177s Target id: _cell.atomic_mass 177s Target id: _diffrn_reflns.limit_min 177s Found explicit loop category alias: t for diffrn_reflns 177s Target id: _exptl_crystal.density_diffrn 177s Target id: _refln.a_meas 177s Target id: _atom_site_aniso.matrix_u 177s Found explicit loop category alias: a for atom_site_aniso 177s Target id: _refln.f_meas 177s Target id: geom_contact 177s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 177s 177s Target id: _atom_site.tensor_beta 177s Found explicit loop category alias: a for atom_site 177s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _refln.b_meas 177s Target id: _refln.f_squared_meas_su 177s Target id: _cell.vector_a 177s Target id: _cell.reciprocal_angle_gamma 177s Found explicit loop category alias: c for cell 177s Target id: model_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_type 177s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 177s atomlist = list() 177s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 177s 177s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 177s 177s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 177s 177s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 177s 177s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 177s 177s 177s molelist = list() 177s dmin = ciffile['_geom.bond_distance_min'] 177s m = 0 177s n = 0 177s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 177s if m1!=0: 177s continue 177s 177s m = drel_runtime.aug_add(m,1) 177s 177s n = drel_runtime.aug_add(n,1) 177s 177s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 177s 177s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 177s 177s while True: 177s connect = "no" 177s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 177s if m2!=m: 177s continue 177s 177s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 177s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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_range2 = range(len(ciffile[__pycitems[0]])) 177s for ns in __loop_range2: 177s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 177s bxyz,tran = Closest( axyz,a2,ciffile) 177s 177s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 177s 177s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 177s 177s if d>dmin and d %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: _exptl_crystal.f_000 177s Target id: _geom_contact.distance 177s Found explicit loop category alias: c for geom_contact 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _model_site.adp_eigen_system 177s Target id: geom_bond 177s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 177s dmin = ciffile['_geom.bond_distance_min'] 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 i in __loop_range1: 177s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 177s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 j in __loop_range2: 177s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 177s continue 177s 177s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 177s 177s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 177s continue 177s 177s 177s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 177s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 177s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 177s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 177s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 177s 177s 177s 177s 177s 177s 177s Target id: _atom_type.radius_contact 177s Target id: _refln.phase_calc 177s Target id: _refine_diff.density_max 177s Target id: _space_group_symop.r 177s Target id: _exptl_crystal_face.hkl 177s Found explicit loop category alias: f for exptl_crystal_face 177s Target id: _refine_ls.f_calc_precision 177s Target id: _cell.reciprocal_length_b 177s Target id: _diffrn_reflns.limit_max 177s Found explicit loop category alias: t for diffrn_reflns 177s Target id: _refln.sin_theta_over_lambda 177s Found explicit loop category alias: r for refln 177s Target id: _atom_sites_cartn_transform.mat_12 177s Target id: _refine_ls.r_factor_all 177s Target id: _refln.d_spacing 177s Target id: _cell.reciprocal_metric_tensor 177s Found explicit loop category alias: c for cell 177s Target id: _atom_type.key 177s Target id: _atom_sites_fract_transform.matrix 177s Found explicit loop category alias: a for atom_sites_fract_transform 177s Target id: _atom_type_scat.cromer_mann_coeffs 177s Found explicit loop category alias: t for atom_type_scat 177s Target id: _display_colour.rgb 177s Found explicit loop category alias: c for display_colour 177s Target id: _atom_sites_cartn_transform.vector 177s Target id: _refln.form_factor_table 177s Found explicit loop category alias: r for refln 177s Target id: _geom_hbond.distance_dh 177s Found explicit loop category alias: g for geom_hbond 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _geom_angle.value 177s Found explicit loop category alias: a for geom_angle 177s Found category used as item tag: subscribing 177s Set sub_subject to atom_site 177s Target id: _refine_diff.density_min 177s Target id: _atom_sites_cartn_transform.mat_22 177s Target id: _atom_sites_cartn_transform.mat_11 177s Target id: _model_site.type_symbol 177s Target id: _reflns_shell.d_res_limits 177s Found explicit loop category alias: s for reflns_shell 177s Target id: _model_site.cartn_xyz 177s Found explicit loop category alias: m for model_site 177s Target id: _cell.volume 177s Found explicit loop category alias: c for cell 177s Target id: _reflns.limit_max 177s Found explicit loop category alias: t for reflns 177s Target id: _cell.reciprocal_vector_b 177s Found explicit loop category alias: c for cell 177s Target id: _refln.a_calc 177s Target id: _atom_site.type_symbol 177s Target id: _atom_sites_cartn_transform.mat_31 177s Target id: _refine_diff.density_rms 177s Target id: _atom_site.fract_xyz 177s Found explicit loop category alias: a for atom_site 177s Target id: _atom_site_aniso.matrix_b 177s Found explicit loop category alias: a for atom_site_aniso 177s Target id: _exptl_crystal.colour 177s Target id: _reflns.limit_min 177s Found explicit loop category alias: t for reflns 177s Target id: _space_group_symop.t 177s Target id: _atom_sites_cartn_transform.mat_32 177s 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 }"] 177s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 177s 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 }'] 177s 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 }'] 177s 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 }"] 177s 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 }"] 179s 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 }']. 179s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 179s def SymKey (s,ciffile): 179s if s=='.': 179s n = 1 179s 179s else: 179s n = int( s[0]) 179s 179s SymKey = n 179s 179s 179s return SymKey 179s 179s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 179s def AtomType (s,ciffile): 179s m = len( s) 179s n = 1 179s 179s if m>1 and s[1] not in '0123456789': 179s n = 2 179s 179s 179s if m>2 and s[2] in '+-': 179s n = 3 179s 179s 179s if m>3 and s[3] in '+-': 179s n = 4 179s 179s 179s AtomType = s[0:n] 179s 179s 179s return AtomType 179s 179s Set sub_subject to space_group_symop 179s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 179s def SymEquiv (c,x,ciffile): 179s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 179s 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)) 179s 179s 179s return SymEquiv 179s 179s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 179s def Closest (v,w,ciffile): 179s d = numpy.subtract(v,w) 179s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 179s 179s Closest = list( [drel_runtime.drel_add(v,t),t]) 179s 179s 179s return Closest 179s 179s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 179s def SymLat (s,ciffile): 179s if s[0]==' ': 179s v = StarList([5,5,5]) 179s 179s else: 179s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 179s 179s SymLat = numpy.subtract(v,5) 179s 179s 179s return SymLat 179s 179s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 179s def Symop (n,t,ciffile): 179s d = drel_runtime.drel_add(t,5) 179s 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])) 179s 179s 179s return Symop 179s 179s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 179s def SeitzFromJones (j,ciffile): 179s joneschrs = "123456xyz/,+- " 179s 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') 179s 179s axis = 0 179s 179s sign = 1 179s 179s inum = 0 179s 179s for i in range(0,numpy.subtract(len( j),1)+1,1): 179s c = j[i] 179s if c not in joneschrs: 179s print( 'illegal char in symmetry xyz') 179s 179s 179s if c==' ': 179s continue 179s 179s 179s if c==',': 179s axis = drel_runtime.aug_add(axis,1) 179s inum = 0 179s 179s sign = 1 179s 179s 179s elif c=='+': 179s sign = drel_runtime.drel_dot(+1,1) 179s 179s elif c=='-': 179s sign = drel_runtime.drel_dot(-1,1) 179s 179s elif c=='x': 179s s[axis,0] = sign 179s 179s elif c=='y': 179s s[axis,1] = sign 179s 179s elif c=='z': 179s s[axis,2] = sign 179s 179s else: 179s if inum==0: 179s m = int( c) 179s 179s if inum==1 and c!='/': 179s print( 'illegal num in symmetry xyz') 179s 179s 179s if inum==2: 179s n = int( c) 179s if n==5: 179s print( 'illegal translation in symmetry xyz') 179s 179s 179s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 179s 179s sign = 1 179s 179s 179s 179s inum = drel_runtime.aug_add(inum,1) 179s 179s 179s 179s 179s 179s SeitzFromJones = s 179s 179s 179s return SeitzFromJones 179s 179s CIF_CORE3.0.06 is a DDLm dictionary 179s Import mode All applied to following frames 179s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 179s TEMPL_ATTR1.4.08 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 179s COM_VAL1.4.05 is a DDLm dictionary 179s Import mode All applied to following frames 179s [] 179s Loopable cats:[] 179s Expansion list:{} 179s Expansion cat/obj values: {} 179s Keys for categories{} 179s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 179s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 179s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 179s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 180s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 180s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 180s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 180s Target id: _atom_site.site_symmetry_multiplicity 180s Found explicit loop category alias: a for atom_site 180s Target id: _diffrn_refln.hkl 180s Found explicit loop category alias: a for diffrn_refln 180s Target id: geom_torsion 180s Syntax error at position 1410, line 61598 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: _geom_hbond.angle_dha 180s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 180s Found explicit loop category alias: d for diffrn_standard_refln 180s Target id: _cell.convert_uij_to_betaij 180s Found explicit loop category alias: c for cell 180s Target id: _refln.f_meas_su 180s Target id: _diffrn_orient_matrix.ubij 180s Found explicit loop category alias: o for diffrn_orient_matrix 180s Target id: _refln.b_calc 180s Target id: _space_group.crystal_system 180s Target id: _atom_sites_cartn_transform.mat_21 180s Target id: _atom_type_scat.dispersion_real 180s Found explicit loop category alias: q for atom_type_scat 180s Target id: _space_group.multiplicity 180s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 180s Target id: _model_site.fract_xyz 180s Found explicit loop category alias: m for model_site 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_site 180s Target id: _atom_type_scat.dispersion 180s Found explicit loop category alias: s for atom_type_scat 180s Target id: _atom_sites_cartn_transform.mat_33 180s Target id: _refln.f_calc 180s Target id: _cell.reciprocal_angle_beta 180s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 180s Target id: _refln.f_complex 180s Found explicit loop category alias: r for refln 180s Found category used as item tag: subscribing 180s Set sub_subject to atom_type_scat 180s Target id: _cell.vector_b 180s Target id: _atom_sites_fract_transform.vector 180s Found explicit loop category alias: t for atom_sites_fract_transform 180s Target id: _cell.reciprocal_vector_a 180s Found explicit loop category alias: c for cell 180s Target id: _cell.convert_uiso_to_uij 180s Found explicit loop category alias: c for cell 180s Target id: _cell.reciprocal_orthogonal_matrix 180s Target id: _cell.metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: _cell.orthogonal_matrix 180s Found explicit loop category alias: c for cell 180s Target id: _atom_sites_cartn_transform.matrix 180s Target id: _refln.hkl 180s Found explicit loop category alias: r for refln 180s Target id: _space_group_symop.seitz_matrix 180s Target id: _atom_sites_cartn_transform.mat_13 180s Target id: _atom_site_aniso.type_symbol 180s Target id: _atom_type.number_in_cell 180s Found explicit loop category alias: t for atom_type 180s Target id: _space_group_symop.id 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: _refln.f_squared_calc 180s Target id: _diffrn_orient_refln.hkl 180s Found explicit loop category alias: a for diffrn_orient_refln 180s Target id: _cell.reciprocal_length_c 180s Target id: _cell.reciprocal_vector_c 180s Found explicit loop category alias: c for cell 180s Target id: _cell.atomic_mass 180s Target id: _diffrn_reflns.limit_min 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _exptl_crystal.density_diffrn 180s Target id: _refln.a_meas 180s Target id: _atom_site_aniso.matrix_u 180s Found explicit loop category alias: a for atom_site_aniso 180s Target id: _refln.f_meas 180s Target id: geom_contact 180s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 180s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 180s Found explicit loop category alias: a for atom_site 180s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _refln.b_meas 180s Target id: _refln.f_squared_meas_su 180s Target id: _cell.vector_a 180s Target id: _cell.reciprocal_angle_gamma 180s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 180s Target id: _refln.phase_calc 180s Target id: _refine_diff.density_max 180s Target id: _space_group_symop.r 180s Target id: _exptl_crystal_face.hkl 180s Found explicit loop category alias: f for exptl_crystal_face 180s Target id: _refine_ls.f_calc_precision 180s Target id: _cell.reciprocal_length_b 180s Target id: _diffrn_reflns.limit_max 180s Found explicit loop category alias: t for diffrn_reflns 180s Target id: _refln.sin_theta_over_lambda 180s Found explicit loop category alias: r for refln 180s Target id: _atom_sites_cartn_transform.mat_12 180s Target id: _refine_ls.r_factor_all 180s Target id: _refln.d_spacing 180s Target id: _cell.reciprocal_metric_tensor 180s Found explicit loop category alias: c for cell 180s Target id: _atom_type.key 180s Target id: _atom_sites_fract_transform.matrix 180s Found explicit loop category alias: a for atom_sites_fract_transform 180s Target id: _atom_type_scat.cromer_mann_coeffs 180s Found explicit loop category alias: t for atom_type_scat 180s Target id: _display_colour.rgb 180s Found explicit loop category alias: c for display_colour 180s Target id: _atom_sites_cartn_transform.vector 180s Target id: _refln.form_factor_table 180s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 180s Target id: _atom_sites_cartn_transform.mat_22 180s Target id: _atom_sites_cartn_transform.mat_11 180s Target id: _model_site.type_symbol 180s Target id: _reflns_shell.d_res_limits 180s Found explicit loop category alias: s for reflns_shell 180s Target id: _model_site.cartn_xyz 180s Found explicit loop category alias: m for model_site 180s Target id: _cell.volume 180s Found explicit loop category alias: c for cell 180s Target id: _reflns.limit_max 180s Found explicit loop category alias: t for reflns 180s Target id: _cell.reciprocal_vector_b 180s Found explicit loop category alias: c for cell 180s Target id: _refln.a_calc 180s Target id: _atom_site.type_symbol 180s Target id: _atom_sites_cartn_transform.mat_31 180s Target id: _refine_diff.density_rms 180s Target id: _atom_site.fract_xyz 180s Found explicit loop category alias: a for atom_site 180s Target id: _atom_site_aniso.matrix_b 180s Found explicit loop category alias: a for atom_site_aniso 180s Target id: _exptl_crystal.colour 180s Target id: _reflns.limit_min 180s Found explicit loop category alias: t for reflns 180s Target id: _space_group_symop.t 180s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 }"] 181s 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 }']. 181s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 181s def SymKey (s,ciffile): 181s if s=='.': 181s n = 1 181s 181s else: 181s n = int( s[0]) 181s 181s SymKey = n 181s 181s 181s return SymKey 181s 181s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 181s def AtomType (s,ciffile): 181s m = len( s) 181s n = 1 181s 181s if m>1 and s[1] not in '0123456789': 181s n = 2 181s 181s 181s if m>2 and s[2] in '+-': 181s n = 3 181s 181s 181s if m>3 and s[3] in '+-': 181s n = 4 181s 181s 181s AtomType = s[0:n] 181s 181s 181s return AtomType 181s 181s Set sub_subject to space_group_symop 181s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 181s def SymEquiv (c,x,ciffile): 181s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 181s 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)) 181s 181s 181s return SymEquiv 181s 181s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 181s def Closest (v,w,ciffile): 181s d = numpy.subtract(v,w) 181s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 181s 181s Closest = list( [drel_runtime.drel_add(v,t),t]) 181s 181s 181s return Closest 181s 181s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 181s def SymLat (s,ciffile): 181s if s[0]==' ': 181s v = StarList([5,5,5]) 181s 181s else: 181s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 181s 181s SymLat = numpy.subtract(v,5) 181s 181s 181s return SymLat 181s 181s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 181s def Symop (n,t,ciffile): 181s d = drel_runtime.drel_add(t,5) 181s 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])) 181s 181s 181s return Symop 181s 181s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 181s def SeitzFromJones (j,ciffile): 181s joneschrs = "123456xyz/,+- " 181s 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') 181s 181s axis = 0 181s 181s sign = 1 181s 181s inum = 0 181s 181s for i in range(0,numpy.subtract(len( j),1)+1,1): 181s c = j[i] 181s if c not in joneschrs: 181s print( 'illegal char in symmetry xyz') 181s 181s 181s if c==' ': 181s continue 181s 181s 181s if c==',': 181s axis = drel_runtime.aug_add(axis,1) 181s inum = 0 181s 181s sign = 1 181s 181s 181s elif c=='+': 181s sign = drel_runtime.drel_dot(+1,1) 181s 181s elif c=='-': 181s sign = drel_runtime.drel_dot(-1,1) 181s 181s elif c=='x': 181s s[axis,0] = sign 181s 181s elif c=='y': 181s s[axis,1] = sign 181s 181s elif c=='z': 181s s[axis,2] = sign 181s 181s else: 181s if inum==0: 181s m = int( c) 181s 181s if inum==1 and c!='/': 181s print( 'illegal num in symmetry xyz') 181s 181s 181s if inum==2: 181s n = int( c) 181s if n==5: 181s print( 'illegal translation in symmetry xyz') 181s 181s 181s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 181s 181s sign = 1 181s 181s 181s 181s inum = drel_runtime.aug_add(inum,1) 181s 181s 181s 181s 181s 181s SeitzFromJones = s 181s 181s 181s return SeitzFromJones 181s 181s CIF_CORE3.0.06 is a DDLm dictionary 181s Import mode All applied to following frames 182s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 182s TEMPL_ATTR1.4.08 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 182s COM_VAL1.4.05 is a DDLm dictionary 182s Import mode All applied to following frames 182s [] 182s Loopable cats:[] 182s Expansion list:{} 182s Expansion cat/obj values: {} 182s Keys for categories{} 182s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 182s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 182s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 182s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 182s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 182s Doing full dictionary initialisation 182s Target id: geom_angle 182s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 182s dmin = ciffile['_geom.bond_distance_min'] 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for i in __loop_range1: 182s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for j in __loop_range2: 182s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 182s continue 182s 182s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 182s 182s d1 = numpy.linalg.norm( v1) 182s 182s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 182s continue 182s 182s 182s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 182s 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range3 = range(len(ciffile[__pycitems[0]])) 182s __loop_range3 = [a for a in __loop_range3 if a > j] 182s for k in __loop_range3: 182s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 182s continue 182s 182s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 182s 182s d2 = numpy.linalg.norm( v2) 182s 182s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 182s continue 182s 182s 182s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 182s 182s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 182s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 182s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 182s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 182s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 182s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 182s 182s 182s 182s 182s 182s 182s 182s 182s Target id: _model_site.radius_contact 182s Found explicit loop category alias: m for model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s Target id: _diffrn_reflns_transf_matrix.tij 182s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 182s Target id: _atom_site.site_symmetry_multiplicity 182s Found explicit loop category alias: a for atom_site 182s Target id: _diffrn_refln.hkl 182s Found explicit loop category alias: a for diffrn_refln 182s Target id: geom_torsion 182s Syntax error at position 1410, line 67652 token =, value = 182s Surrounding text: .atom_site_label_1 = m1.label 182s .atom_site_label_2 *= m2.label 182s .atom_site_label_3 = m3.label 182s 182s Syntax error in method for geom_torsion; leaving as is 182s ("", 'SyntaxError()') 182s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 182s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 182s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 182s tok = call_errorfunc(self.errorfunc, errtoken, self) 182s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 182s r = errorfunc(token) 182s ^^^^^^^^^^^^^^^^ 182s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 182s raise SyntaxError 182s None 182s Target id: _geom_hbond.angle_dha 182s Found explicit loop category alias: a for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _atom_type_scat.dispersion_imag 182s Found explicit loop category alias: q for atom_type_scat 182s Target id: _diffrn_standard_refln.hkl 182s Found explicit loop category alias: d for diffrn_standard_refln 182s Target id: _cell.convert_uij_to_betaij 182s Found explicit loop category alias: c for cell 182s Target id: _refln.f_meas_su 182s Target id: _diffrn_orient_matrix.ubij 182s Found explicit loop category alias: o for diffrn_orient_matrix 182s Target id: _refln.b_calc 182s Target id: _space_group.crystal_system 182s Target id: _atom_sites_cartn_transform.mat_21 182s Target id: _atom_type_scat.dispersion_real 182s Found explicit loop category alias: q for atom_type_scat 182s Target id: _space_group.multiplicity 182s Target id: _cell.reciprocal_length_a 182s Target id: _model_site.adp_matrix_beta 182s Found explicit loop category alias: m for model_site 182s Set sub_subject to atom_site 182s Set sub_subject to space_group_symop 182s Target id: _atom_sites_cartn_transform.mat_23 182s Target id: _model_site.fract_xyz 182s Found explicit loop category alias: m for model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _atom_type_scat.dispersion 182s Found explicit loop category alias: s for atom_type_scat 182s Target id: _atom_sites_cartn_transform.mat_33 182s Target id: _refln.f_calc 182s Target id: _cell.reciprocal_angle_beta 182s Found explicit loop category alias: c for cell 182s Target id: _geom_bond.distance 182s Found explicit loop category alias: b for geom_bond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _geom_hbond.distance_ha 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _refln.f_squared_meas 182s Target id: _refln.f_complex 182s Found explicit loop category alias: r for refln 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type_scat 182s Target id: _cell.vector_b 182s Target id: _atom_sites_fract_transform.vector 182s Found explicit loop category alias: t for atom_sites_fract_transform 182s Target id: _cell.reciprocal_vector_a 182s Found explicit loop category alias: c for cell 182s Target id: _cell.convert_uiso_to_uij 182s Found explicit loop category alias: c for cell 182s Target id: _cell.reciprocal_orthogonal_matrix 182s Target id: _cell.metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: _cell.orthogonal_matrix 182s Found explicit loop category alias: c for cell 182s Target id: _atom_sites_cartn_transform.matrix 182s Target id: _refln.hkl 182s Found explicit loop category alias: r for refln 182s Target id: _space_group_symop.seitz_matrix 182s Target id: _atom_sites_cartn_transform.mat_13 182s Target id: _atom_site_aniso.type_symbol 182s Target id: _atom_type.number_in_cell 182s Found explicit loop category alias: t for atom_type 182s Target id: _space_group_symop.id 182s Target id: _geom_hbond.distance_da 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _refln.f_squared_calc 182s Target id: _diffrn_orient_refln.hkl 182s Found explicit loop category alias: a for diffrn_orient_refln 182s Target id: _cell.reciprocal_length_c 182s Target id: _cell.reciprocal_vector_c 182s Found explicit loop category alias: c for cell 182s Target id: _cell.atomic_mass 182s Target id: _diffrn_reflns.limit_min 182s Found explicit loop category alias: t for diffrn_reflns 182s Target id: _exptl_crystal.density_diffrn 182s Target id: _refln.a_meas 182s Target id: _atom_site_aniso.matrix_u 182s Found explicit loop category alias: a for atom_site_aniso 182s Target id: _refln.f_meas 182s Target id: geom_contact 182s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 182s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 182s 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for __pi2 in __loop_range2: 182s if ciffile["_model_site.symop"][__pi2]!='1_555': 182s continue 182s 182s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 182s 182s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 182s 182s label = ciffile["_model_site.label"][__pi2] 182s 182s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_space_group_symop.id'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range3 = range(len(ciffile[__pycitems[0]])) 182s for ns in __loop_range3: 182s 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]) 182s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 182s tran = list( StarList([i,j,k])) 182s bxyz = drel_runtime.drel_add(axyz,tran) 182s 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 182s 182s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 182s 182s if dradc: 182s continue 182s 182s 182s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 182s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 182s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 182s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 182s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s 182s Target id: _atom_site.tensor_beta 182s Found explicit loop category alias: a for atom_site 182s Target id: _model_site.radius_bond 182s Found explicit loop category alias: m for model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s Target id: _cell.vector_c 182s Target id: _atom_type_scat.hi_ang_fox_coeffs 182s Found explicit loop category alias: t for atom_type_scat 182s Target id: _atom_site.cartn_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _refln.b_meas 182s Target id: _refln.f_squared_meas_su 182s Target id: _cell.vector_a 182s Target id: _cell.reciprocal_angle_gamma 182s Found explicit loop category alias: c for cell 182s Target id: model_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_type 182s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 182s atomlist = list() 182s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_atom_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 182s 182s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 182s 182s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 182s 182s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 182s 182s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 182s 182s 182s molelist = list() 182s dmin = ciffile['_geom.bond_distance_min'] 182s m = 0 182s n = 0 182s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 182s if m1!=0: 182s continue 182s 182s m = drel_runtime.aug_add(m,1) 182s 182s n = drel_runtime.aug_add(n,1) 182s 182s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 182s 182s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 182s 182s while True: 182s connect = "no" 182s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 182s if m2!=m: 182s continue 182s 182s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 182s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_space_group_symop.id'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for ns in __loop_range2: 182s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 182s bxyz,tran = Closest( axyz,a2,ciffile) 182s 182s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 182s 182s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 182s 182s if d>dmin and d %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_atom_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for __pi1 in __loop_range1: 182s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 182s if type not in typelist: 182s typelist = drel_runtime.aug_append(typelist,type) 182s 182s 182s 182s for type in copy(typelist): 182s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 182s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 182s 182s 182s 182s Target id: _exptl_crystal.f_000 182s Target id: _geom_contact.distance 182s Found explicit loop category alias: c for geom_contact 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _model_site.adp_eigen_system 182s Target id: geom_bond 182s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 182s dmin = ciffile['_geom.bond_distance_min'] 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range1 = range(len(ciffile[__pycitems[0]])) 182s for i in __loop_range1: 182s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 182s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 182s print('names in cat = %s' % repr(__pyallitems)) 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('names in cat -> %s' % repr(__pycitems)) 182s if len(__pycitems)==0: 182s __pydummy = ciffile['_model_site.label'] 182s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 182s print('After category creation, names in cat ->' + repr(__pycitems)) 182s 182s __loop_range2 = range(len(ciffile[__pycitems[0]])) 182s for j in __loop_range2: 182s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 182s continue 182s 182s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 182s 182s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 182s continue 182s 182s 182s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 182s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 182s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 182s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 182s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 182s 182s 182s 182s 182s 182s 182s Target id: _atom_type.radius_contact 182s Target id: _refln.phase_calc 182s Target id: _refine_diff.density_max 182s Target id: _space_group_symop.r 182s Target id: _exptl_crystal_face.hkl 182s Found explicit loop category alias: f for exptl_crystal_face 182s Target id: _refine_ls.f_calc_precision 182s Target id: _cell.reciprocal_length_b 182s Target id: _diffrn_reflns.limit_max 182s Found explicit loop category alias: t for diffrn_reflns 182s Target id: _refln.sin_theta_over_lambda 182s Found explicit loop category alias: r for refln 182s Target id: _atom_sites_cartn_transform.mat_12 182s Target id: _refine_ls.r_factor_all 182s Target id: _refln.d_spacing 182s Target id: _cell.reciprocal_metric_tensor 182s Found explicit loop category alias: c for cell 182s Target id: _atom_type.key 182s Target id: _atom_sites_fract_transform.matrix 182s Found explicit loop category alias: a for atom_sites_fract_transform 182s Target id: _atom_type_scat.cromer_mann_coeffs 182s Found explicit loop category alias: t for atom_type_scat 182s Target id: _display_colour.rgb 182s Found explicit loop category alias: c for display_colour 182s Target id: _atom_sites_cartn_transform.vector 182s Target id: _refln.form_factor_table 182s Found explicit loop category alias: r for refln 182s Target id: _geom_hbond.distance_dh 182s Found explicit loop category alias: g for geom_hbond 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _geom_angle.value 182s Found explicit loop category alias: a for geom_angle 182s Found category used as item tag: subscribing 182s Set sub_subject to atom_site 182s Target id: _refine_diff.density_min 182s Target id: _atom_sites_cartn_transform.mat_22 182s Target id: _atom_sites_cartn_transform.mat_11 182s Target id: _model_site.type_symbol 182s Target id: _reflns_shell.d_res_limits 182s Found explicit loop category alias: s for reflns_shell 182s Target id: _model_site.cartn_xyz 182s Found explicit loop category alias: m for model_site 182s Target id: _cell.volume 182s Found explicit loop category alias: c for cell 182s Target id: _reflns.limit_max 182s Found explicit loop category alias: t for reflns 182s Target id: _cell.reciprocal_vector_b 182s Found explicit loop category alias: c for cell 182s Target id: _refln.a_calc 182s Target id: _atom_site.type_symbol 182s Target id: _atom_sites_cartn_transform.mat_31 182s Target id: _refine_diff.density_rms 182s Target id: _atom_site.fract_xyz 182s Found explicit loop category alias: a for atom_site 182s Target id: _atom_site_aniso.matrix_b 182s Found explicit loop category alias: a for atom_site_aniso 182s Target id: _exptl_crystal.colour 182s Target id: _reflns.limit_min 182s Found explicit loop category alias: t for reflns 182s Target id: _space_group_symop.t 182s Target id: _atom_sites_cartn_transform.mat_32 182s 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 }"] 182s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 182s 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 }'] 182s 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 }'] 182s 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 }"] 182s 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 }"] 184s 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 }']. 184s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 184s def SymKey (s,ciffile): 184s if s=='.': 184s n = 1 184s 184s else: 184s n = int( s[0]) 184s 184s SymKey = n 184s 184s 184s return SymKey 184s 184s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 184s def AtomType (s,ciffile): 184s m = len( s) 184s n = 1 184s 184s if m>1 and s[1] not in '0123456789': 184s n = 2 184s 184s 184s if m>2 and s[2] in '+-': 184s n = 3 184s 184s 184s if m>3 and s[3] in '+-': 184s n = 4 184s 184s 184s AtomType = s[0:n] 184s 184s 184s return AtomType 184s 184s Set sub_subject to space_group_symop 184s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 184s def SymEquiv (c,x,ciffile): 184s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 184s 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)) 184s 184s 184s return SymEquiv 184s 184s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 184s def Closest (v,w,ciffile): 184s d = numpy.subtract(v,w) 184s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 184s 184s Closest = list( [drel_runtime.drel_add(v,t),t]) 184s 184s 184s return Closest 184s 184s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 184s def SymLat (s,ciffile): 184s if s[0]==' ': 184s v = StarList([5,5,5]) 184s 184s else: 184s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 184s 184s SymLat = numpy.subtract(v,5) 184s 184s 184s return SymLat 184s 184s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 184s def Symop (n,t,ciffile): 184s d = drel_runtime.drel_add(t,5) 184s 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])) 184s 184s 184s return Symop 184s 184s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 184s def SeitzFromJones (j,ciffile): 184s joneschrs = "123456xyz/,+- " 184s 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') 184s 184s axis = 0 184s 184s sign = 1 184s 184s inum = 0 184s 184s for i in range(0,numpy.subtract(len( j),1)+1,1): 184s c = j[i] 184s if c not in joneschrs: 184s print( 'illegal char in symmetry xyz') 184s 184s 184s if c==' ': 184s continue 184s 184s 184s if c==',': 184s axis = drel_runtime.aug_add(axis,1) 184s inum = 0 184s 184s sign = 1 184s 184s 184s elif c=='+': 184s sign = drel_runtime.drel_dot(+1,1) 184s 184s elif c=='-': 184s sign = drel_runtime.drel_dot(-1,1) 184s 184s elif c=='x': 184s s[axis,0] = sign 184s 184s elif c=='y': 184s s[axis,1] = sign 184s 184s elif c=='z': 184s s[axis,2] = sign 184s 184s else: 184s if inum==0: 184s m = int( c) 184s 184s if inum==1 and c!='/': 184s print( 'illegal num in symmetry xyz') 184s 184s 184s if inum==2: 184s n = int( c) 184s if n==5: 184s print( 'illegal translation in symmetry xyz') 184s 184s 184s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 184s 184s sign = 1 184s 184s 184s 184s inum = drel_runtime.aug_add(inum,1) 184s 184s 184s 184s 184s 184s SeitzFromJones = s 184s 184s 184s return SeitzFromJones 184s 184s CIF_CORE3.0.06 is a DDLm dictionary 184s Import mode All applied to following frames 185s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 185s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 185s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 185s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 185s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 185s Doing full dictionary initialisation 185s Target id: geom_angle 185s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 185s dmin = ciffile['_geom.bond_distance_min'] 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for i in __loop_range1: 185s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for j in __loop_range2: 185s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 185s continue 185s 185s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 185s 185s d1 = numpy.linalg.norm( v1) 185s 185s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 185s continue 185s 185s 185s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 185s 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range3 = range(len(ciffile[__pycitems[0]])) 185s __loop_range3 = [a for a in __loop_range3 if a > j] 185s for k in __loop_range3: 185s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 185s continue 185s 185s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 185s 185s d2 = numpy.linalg.norm( v2) 185s 185s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 185s continue 185s 185s 185s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 185s 185s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 185s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 185s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 185s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 185s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 185s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 185s 185s 185s 185s 185s 185s 185s 185s 185s Target id: _model_site.radius_contact 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Target id: _diffrn_reflns_transf_matrix.tij 185s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 185s Target id: _atom_site.site_symmetry_multiplicity 185s Found explicit loop category alias: a for atom_site 185s Target id: _diffrn_refln.hkl 185s Found explicit loop category alias: a for diffrn_refln 185s Target id: geom_torsion 185s Syntax error at position 1410, line 73706 token =, value = 185s Surrounding text: .atom_site_label_1 = m1.label 185s .atom_site_label_2 *= m2.label 185s .atom_site_label_3 = m3.label 185s 185s Syntax error in method for geom_torsion; leaving as is 185s ("", 'SyntaxError()') 185s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 185s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 185s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 185s tok = call_errorfunc(self.errorfunc, errtoken, self) 185s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 185s r = errorfunc(token) 185s ^^^^^^^^^^^^^^^^ 185s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 185s raise SyntaxError 185s None 185s Target id: _geom_hbond.angle_dha 185s Found explicit loop category alias: a for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _atom_type_scat.dispersion_imag 185s Found explicit loop category alias: q for atom_type_scat 185s Target id: _diffrn_standard_refln.hkl 185s Found explicit loop category alias: d for diffrn_standard_refln 185s Target id: _cell.convert_uij_to_betaij 185s Found explicit loop category alias: c for cell 185s Target id: _refln.f_meas_su 185s Target id: _diffrn_orient_matrix.ubij 185s Found explicit loop category alias: o for diffrn_orient_matrix 185s Target id: _refln.b_calc 185s Target id: _space_group.crystal_system 185s Target id: _atom_sites_cartn_transform.mat_21 185s Target id: _atom_type_scat.dispersion_real 185s Found explicit loop category alias: q for atom_type_scat 185s Target id: _space_group.multiplicity 185s Target id: _cell.reciprocal_length_a 185s Target id: _model_site.adp_matrix_beta 185s Found explicit loop category alias: m for model_site 185s Set sub_subject to atom_site 185s Set sub_subject to space_group_symop 185s Target id: _atom_sites_cartn_transform.mat_23 185s Target id: _model_site.fract_xyz 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _atom_type_scat.dispersion 185s Found explicit loop category alias: s for atom_type_scat 185s Target id: _atom_sites_cartn_transform.mat_33 185s Target id: _refln.f_calc 185s Target id: _cell.reciprocal_angle_beta 185s Found explicit loop category alias: c for cell 185s Target id: _geom_bond.distance 185s Found explicit loop category alias: b for geom_bond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _geom_hbond.distance_ha 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _refln.f_squared_meas 185s Target id: _refln.f_complex 185s Found explicit loop category alias: r for refln 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type_scat 185s Target id: _cell.vector_b 185s Target id: _atom_sites_fract_transform.vector 185s Found explicit loop category alias: t for atom_sites_fract_transform 185s Target id: _cell.reciprocal_vector_a 185s Found explicit loop category alias: c for cell 185s Target id: _cell.convert_uiso_to_uij 185s Found explicit loop category alias: c for cell 185s Target id: _cell.reciprocal_orthogonal_matrix 185s Target id: _cell.metric_tensor 185s Found explicit loop category alias: c for cell 185s Target id: _cell.orthogonal_matrix 185s Found explicit loop category alias: c for cell 185s Target id: _atom_sites_cartn_transform.matrix 185s Target id: _refln.hkl 185s Found explicit loop category alias: r for refln 185s Target id: _space_group_symop.seitz_matrix 185s Target id: _atom_sites_cartn_transform.mat_13 185s Target id: _atom_site_aniso.type_symbol 185s Target id: _atom_type.number_in_cell 185s Found explicit loop category alias: t for atom_type 185s Target id: _space_group_symop.id 185s Target id: _geom_hbond.distance_da 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _refln.f_squared_calc 185s Target id: _diffrn_orient_refln.hkl 185s Found explicit loop category alias: a for diffrn_orient_refln 185s Target id: _cell.reciprocal_length_c 185s Target id: _cell.reciprocal_vector_c 185s Found explicit loop category alias: c for cell 185s Target id: _cell.atomic_mass 185s Target id: _diffrn_reflns.limit_min 185s Found explicit loop category alias: t for diffrn_reflns 185s Target id: _exptl_crystal.density_diffrn 185s Target id: _refln.a_meas 185s Target id: _atom_site_aniso.matrix_u 185s Found explicit loop category alias: a for atom_site_aniso 185s Target id: _refln.f_meas 185s Target id: geom_contact 185s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 185s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 185s 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for __pi2 in __loop_range2: 185s if ciffile["_model_site.symop"][__pi2]!='1_555': 185s continue 185s 185s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 185s 185s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 185s 185s label = ciffile["_model_site.label"][__pi2] 185s 185s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_space_group_symop.id'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range3 = range(len(ciffile[__pycitems[0]])) 185s for ns in __loop_range3: 185s 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]) 185s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 185s tran = list( StarList([i,j,k])) 185s bxyz = drel_runtime.drel_add(axyz,tran) 185s 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 185s 185s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 185s 185s if dradc: 185s continue 185s 185s 185s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 185s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 185s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 185s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 185s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s 185s Target id: _atom_site.tensor_beta 185s Found explicit loop category alias: a for atom_site 185s Target id: _model_site.radius_bond 185s Found explicit loop category alias: m for model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Target id: _cell.vector_c 185s Target id: _atom_type_scat.hi_ang_fox_coeffs 185s Found explicit loop category alias: t for atom_type_scat 185s Target id: _atom_site.cartn_xyz 185s Found explicit loop category alias: a for atom_site 185s Target id: _refln.b_meas 185s Target id: _refln.f_squared_meas_su 185s Target id: _cell.vector_a 185s Target id: _cell.reciprocal_angle_gamma 185s Found explicit loop category alias: c for cell 185s Target id: model_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_type 185s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 185s atomlist = list() 185s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_atom_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 185s 185s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 185s 185s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 185s 185s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 185s 185s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 185s 185s 185s molelist = list() 185s dmin = ciffile['_geom.bond_distance_min'] 185s m = 0 185s n = 0 185s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 185s if m1!=0: 185s continue 185s 185s m = drel_runtime.aug_add(m,1) 185s 185s n = drel_runtime.aug_add(n,1) 185s 185s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 185s 185s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 185s 185s while True: 185s connect = "no" 185s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 185s if m2!=m: 185s continue 185s 185s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 185s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_space_group_symop.id'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for ns in __loop_range2: 185s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 185s bxyz,tran = Closest( axyz,a2,ciffile) 185s 185s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 185s 185s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 185s 185s if d>dmin and d %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_atom_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for __pi1 in __loop_range1: 185s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 185s if type not in typelist: 185s typelist = drel_runtime.aug_append(typelist,type) 185s 185s 185s 185s for type in copy(typelist): 185s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 185s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 185s 185s 185s 185s Target id: _exptl_crystal.f_000 185s Target id: _geom_contact.distance 185s Found explicit loop category alias: c for geom_contact 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _model_site.adp_eigen_system 185s Target id: geom_bond 185s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 185s dmin = ciffile['_geom.bond_distance_min'] 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range1 = range(len(ciffile[__pycitems[0]])) 185s for i in __loop_range1: 185s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 185s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 185s print('names in cat = %s' % repr(__pyallitems)) 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('names in cat -> %s' % repr(__pycitems)) 185s if len(__pycitems)==0: 185s __pydummy = ciffile['_model_site.label'] 185s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 185s print('After category creation, names in cat ->' + repr(__pycitems)) 185s 185s __loop_range2 = range(len(ciffile[__pycitems[0]])) 185s for j in __loop_range2: 185s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 185s continue 185s 185s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 185s 185s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 185s continue 185s 185s 185s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 185s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 185s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 185s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 185s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 185s 185s 185s 185s 185s 185s 185s Target id: _atom_type.radius_contact 185s Target id: _refln.phase_calc 185s Target id: _refine_diff.density_max 185s Target id: _space_group_symop.r 185s Target id: _exptl_crystal_face.hkl 185s Found explicit loop category alias: f for exptl_crystal_face 185s Target id: _refine_ls.f_calc_precision 185s Target id: _cell.reciprocal_length_b 185s Target id: _diffrn_reflns.limit_max 185s Found explicit loop category alias: t for diffrn_reflns 185s Target id: _refln.sin_theta_over_lambda 185s Found explicit loop category alias: r for refln 185s Target id: _atom_sites_cartn_transform.mat_12 185s Target id: _refine_ls.r_factor_all 185s Target id: _refln.d_spacing 185s Target id: _cell.reciprocal_metric_tensor 185s Found explicit loop category alias: c for cell 185s Target id: _atom_type.key 185s Target id: _atom_sites_fract_transform.matrix 185s Found explicit loop category alias: a for atom_sites_fract_transform 185s Target id: _atom_type_scat.cromer_mann_coeffs 185s Found explicit loop category alias: t for atom_type_scat 185s Target id: _display_colour.rgb 185s Found explicit loop category alias: c for display_colour 185s Target id: _atom_sites_cartn_transform.vector 185s Target id: _refln.form_factor_table 185s Found explicit loop category alias: r for refln 185s Target id: _geom_hbond.distance_dh 185s Found explicit loop category alias: g for geom_hbond 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _geom_angle.value 185s Found explicit loop category alias: a for geom_angle 185s Found category used as item tag: subscribing 185s Set sub_subject to atom_site 185s Target id: _refine_diff.density_min 185s Target id: _atom_sites_cartn_transform.mat_22 185s Target id: _atom_sites_cartn_transform.mat_11 185s Target id: _model_site.type_symbol 185s Target id: _reflns_shell.d_res_limits 185s Found explicit loop category alias: s for reflns_shell 185s Target id: _model_site.cartn_xyz 185s Found explicit loop category alias: m for model_site 185s Target id: _cell.volume 185s Found explicit loop category alias: c for cell 185s Target id: _reflns.limit_max 185s Found explicit loop category alias: t for reflns 185s Target id: _cell.reciprocal_vector_b 185s Found explicit loop category alias: c for cell 185s Target id: _refln.a_calc 185s Target id: _atom_site.type_symbol 185s Target id: _atom_sites_cartn_transform.mat_31 185s Target id: _refine_diff.density_rms 185s Target id: _atom_site.fract_xyz 185s Found explicit loop category alias: a for atom_site 185s Target id: _atom_site_aniso.matrix_b 185s Found explicit loop category alias: a for atom_site_aniso 185s Target id: _exptl_crystal.colour 185s Target id: _reflns.limit_min 185s Found explicit loop category alias: t for reflns 185s Target id: _space_group_symop.t 185s Target id: _atom_sites_cartn_transform.mat_32 185s 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 }"] 185s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 185s 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 }'] 185s 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 }'] 185s 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 }"] 185s 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 }"] 187s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'].s 187s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 187s def SymKey (s,ciffile): 187s if s=='.': 187s n = 1 187s 187s else: 187s n = int( s[0]) 187s 187s SymKey = n 187s 187s 187s return SymKey 187s 187s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 187s def AtomType (s,ciffile): 187s m = len( s) 187s n = 1 187s 187s if m>1 and s[1] not in '0123456789': 187s n = 2 187s 187s 187s if m>2 and s[2] in '+-': 187s n = 3 187s 187s 187s if m>3 and s[3] in '+-': 187s n = 4 187s 187s 187s AtomType = s[0:n] 187s 187s 187s return AtomType 187s 187s Set sub_subject to space_group_symop 187s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 187s def SymEquiv (c,x,ciffile): 187s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 187s 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)) 187s 187s 187s return SymEquiv 187s 187s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 187s def Closest (v,w,ciffile): 187s d = numpy.subtract(v,w) 187s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 187s 187s Closest = list( [drel_runtime.drel_add(v,t),t]) 187s 187s 187s return Closest 187s 187s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 187s def SymLat (s,ciffile): 187s if s[0]==' ': 187s v = StarList([5,5,5]) 187s 187s else: 187s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 187s 187s SymLat = numpy.subtract(v,5) 187s 187s 187s return SymLat 187s 187s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 187s def Symop (n,t,ciffile): 187s d = drel_runtime.drel_add(t,5) 187s 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])) 187s 187s 187s return Symop 187s 187s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 187s def SeitzFromJones (j,ciffile): 187s joneschrs = "123456xyz/,+- " 187s 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') 187s 187s axis = 0 187s 187s sign = 1 187s 187s inum = 0 187s 187s for i in range(0,numpy.subtract(len( j),1)+1,1): 187s c = j[i] 187s if c not in joneschrs: 187s print( 'illegal char in symmetry xyz') 187s 187s 187s if c==' ': 187s continue 187s 187s 187s if c==',': 187s axis = drel_runtime.aug_add(axis,1) 187s inum = 0 187s 187s sign = 1 187s 187s 187s elif c=='+': 187s sign = drel_runtime.drel_dot(+1,1) 187s 187s elif c=='-': 187s sign = drel_runtime.drel_dot(-1,1) 187s 187s elif c=='x': 187s s[axis,0] = sign 187s 187s elif c=='y': 187s s[axis,1] = sign 187s 187s elif c=='z': 187s s[axis,2] = sign 187s 187s else: 187s if inum==0: 187s m = int( c) 187s 187s if inum==1 and c!='/': 187s print( 'illegal num in symmetry xyz') 187s 187s 187s if inum==2: 187s n = int( c) 187s if n==5: 187s print( 'illegal translation in symmetry xyz') 187s 187s 187s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 187s 187s sign = 1 187s 187s 187s 187s inum = drel_runtime.aug_add(inum,1) 187s 187s 187s 187s 187s 187s SeitzFromJones = s 187s 187s 187s return SeitzFromJones 187s 187s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 187s _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'] 187s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 187s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s _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)'] 187s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 187s CIF_CORE3.0.06 is a DDLm dictionary 187s Import mode All applied to following frames 187s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 187s TEMPL_ATTR1.4.08 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 187s COM_VAL1.4.05 is a DDLm dictionary 187s Import mode All applied to following frames 187s [] 187s Loopable cats:[] 187s Expansion list:{} 187s Expansion cat/obj values: {} 187s Keys for categories{} 187s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 187s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 187s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 187s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 188s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 188s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 188s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 188s Target id: _atom_site.site_symmetry_multiplicity 188s Found explicit loop category alias: a for atom_site 188s Target id: _diffrn_refln.hkl 188s Found explicit loop category alias: a for diffrn_refln 188s Target id: geom_torsion 188s Syntax error at position 1410, line 79760 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: _geom_hbond.angle_dha 188s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 188s Found explicit loop category alias: d for diffrn_standard_refln 188s Target id: _cell.convert_uij_to_betaij 188s Found explicit loop category alias: c for cell 188s Target id: _refln.f_meas_su 188s Target id: _diffrn_orient_matrix.ubij 188s Found explicit loop category alias: o for diffrn_orient_matrix 188s Target id: _refln.b_calc 188s Target id: _space_group.crystal_system 188s Target id: _atom_sites_cartn_transform.mat_21 188s Target id: _atom_type_scat.dispersion_real 188s Found explicit loop category alias: q for atom_type_scat 188s Target id: _space_group.multiplicity 188s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 188s Target id: _model_site.fract_xyz 188s Found explicit loop category alias: m for model_site 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_site 188s Target id: _atom_type_scat.dispersion 188s Found explicit loop category alias: s for atom_type_scat 188s Target id: _atom_sites_cartn_transform.mat_33 188s Target id: _refln.f_calc 188s Target id: _cell.reciprocal_angle_beta 188s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 188s Target id: _refln.f_complex 188s Found explicit loop category alias: r for refln 188s Found category used as item tag: subscribing 188s Set sub_subject to atom_type_scat 188s Target id: _cell.vector_b 188s Target id: _atom_sites_fract_transform.vector 188s Found explicit loop category alias: t for atom_sites_fract_transform 188s Target id: _cell.reciprocal_vector_a 188s Found explicit loop category alias: c for cell 188s Target id: _cell.convert_uiso_to_uij 188s Found explicit loop category alias: c for cell 188s Target id: _cell.reciprocal_orthogonal_matrix 188s Target id: _cell.metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _cell.orthogonal_matrix 188s Found explicit loop category alias: c for cell 188s Target id: _atom_sites_cartn_transform.matrix 188s Target id: _refln.hkl 188s Found explicit loop category alias: r for refln 188s Target id: _space_group_symop.seitz_matrix 188s Target id: _atom_sites_cartn_transform.mat_13 188s Target id: _atom_site_aniso.type_symbol 188s Target id: _atom_type.number_in_cell 188s Found explicit loop category alias: t for atom_type 188s Target id: _space_group_symop.id 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: _refln.f_squared_calc 188s Target id: _diffrn_orient_refln.hkl 188s Found explicit loop category alias: a for diffrn_orient_refln 188s Target id: _cell.reciprocal_length_c 188s Target id: _cell.reciprocal_vector_c 188s Found explicit loop category alias: c for cell 188s Target id: _cell.atomic_mass 188s Target id: _diffrn_reflns.limit_min 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _exptl_crystal.density_diffrn 188s Target id: _refln.a_meas 188s Target id: _atom_site_aniso.matrix_u 188s Found explicit loop category alias: a for atom_site_aniso 188s Target id: _refln.f_meas 188s Target id: geom_contact 188s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 188s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 188s Found explicit loop category alias: a for atom_site 188s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _refln.b_meas 188s Target id: _refln.f_squared_meas_su 188s Target id: _cell.vector_a 188s Target id: _cell.reciprocal_angle_gamma 188s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 188s Target id: _refln.phase_calc 188s Target id: _refine_diff.density_max 188s Target id: _space_group_symop.r 188s Target id: _exptl_crystal_face.hkl 188s Found explicit loop category alias: f for exptl_crystal_face 188s Target id: _refine_ls.f_calc_precision 188s Target id: _cell.reciprocal_length_b 188s Target id: _diffrn_reflns.limit_max 188s Found explicit loop category alias: t for diffrn_reflns 188s Target id: _refln.sin_theta_over_lambda 188s Found explicit loop category alias: r for refln 188s Target id: _atom_sites_cartn_transform.mat_12 188s Target id: _refine_ls.r_factor_all 188s Target id: _refln.d_spacing 188s Target id: _cell.reciprocal_metric_tensor 188s Found explicit loop category alias: c for cell 188s Target id: _atom_type.key 188s Target id: _atom_sites_fract_transform.matrix 188s Found explicit loop category alias: a for atom_sites_fract_transform 188s Target id: _atom_type_scat.cromer_mann_coeffs 188s Found explicit loop category alias: t for atom_type_scat 188s Target id: _display_colour.rgb 188s Found explicit loop category alias: c for display_colour 188s Target id: _atom_sites_cartn_transform.vector 188s Target id: _refln.form_factor_table 188s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 188s Target id: _atom_sites_cartn_transform.mat_22 188s Target id: _atom_sites_cartn_transform.mat_11 188s Target id: _model_site.type_symbol 188s Target id: _reflns_shell.d_res_limits 188s Found explicit loop category alias: s for reflns_shell 188s Target id: _model_site.cartn_xyz 188s Found explicit loop category alias: m for model_site 188s Target id: _cell.volume 188s Found explicit loop category alias: c for cell 188s Target id: _reflns.limit_max 188s Found explicit loop category alias: t for reflns 188s Target id: _cell.reciprocal_vector_b 188s Found explicit loop category alias: c for cell 188s Target id: _refln.a_calc 188s Target id: _atom_site.type_symbol 188s Target id: _atom_sites_cartn_transform.mat_31 188s Target id: _refine_diff.density_rms 188s Target id: _atom_site.fract_xyz 188s Found explicit loop category alias: a for atom_site 188s Target id: _atom_site_aniso.matrix_b 188s Found explicit loop category alias: a for atom_site_aniso 188s Target id: _exptl_crystal.colour 188s Target id: _reflns.limit_min 188s Found explicit loop category alias: t for reflns 188s Target id: _space_group_symop.t 188s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 }"] 189s 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 }']. 189s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 189s def SymKey (s,ciffile): 189s if s=='.': 189s n = 1 189s 189s else: 189s n = int( s[0]) 189s 189s SymKey = n 189s 189s 189s return SymKey 189s 189s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 189s def AtomType (s,ciffile): 189s m = len( s) 189s n = 1 189s 189s if m>1 and s[1] not in '0123456789': 189s n = 2 189s 189s 189s if m>2 and s[2] in '+-': 189s n = 3 189s 189s 189s if m>3 and s[3] in '+-': 189s n = 4 189s 189s 189s AtomType = s[0:n] 189s 189s 189s return AtomType 189s 189s Set sub_subject to space_group_symop 189s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 189s def SymEquiv (c,x,ciffile): 189s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 189s 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)) 189s 189s 189s return SymEquiv 189s 189s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 189s def Closest (v,w,ciffile): 189s d = numpy.subtract(v,w) 189s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 189s 189s Closest = list( [drel_runtime.drel_add(v,t),t]) 189s 189s 189s return Closest 189s 189s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 189s def SymLat (s,ciffile): 189s if s[0]==' ': 189s v = StarList([5,5,5]) 189s 189s else: 189s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 189s 189s SymLat = numpy.subtract(v,5) 189s 189s 189s return SymLat 189s 189s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 189s def Symop (n,t,ciffile): 189s d = drel_runtime.drel_add(t,5) 189s 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])) 189s 189s 189s return Symop 189s 189s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 189s def SeitzFromJones (j,ciffile): 189s joneschrs = "123456xyz/,+- " 189s 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') 189s 189s axis = 0 189s 189s sign = 1 189s 189s inum = 0 189s 189s for i in range(0,numpy.subtract(len( j),1)+1,1): 189s c = j[i] 189s if c not in joneschrs: 189s print( 'illegal char in symmetry xyz') 189s 189s 189s if c==' ': 189s continue 189s 189s 189s if c==',': 189s axis = drel_runtime.aug_add(axis,1) 189s inum = 0 189s 189s sign = 1 189s 189s 189s elif c=='+': 189s sign = drel_runtime.drel_dot(+1,1) 189s 189s elif c=='-': 189s sign = drel_runtime.drel_dot(-1,1) 189s 189s elif c=='x': 189s s[axis,0] = sign 189s 189s elif c=='y': 189s s[axis,1] = sign 189s 189s elif c=='z': 189s s[axis,2] = sign 189s 189s else: 189s if inum==0: 189s m = int( c) 189s 189s if inum==1 and c!='/': 189s print( 'illegal num in symmetry xyz') 189s 189s 189s if inum==2: 189s n = int( c) 189s if n==5: 189s print( 'illegal translation in symmetry xyz') 189s 189s 189s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 189s 189s sign = 1 189s 189s 189s 189s inum = drel_runtime.aug_add(inum,1) 189s 189s 189s 189s 189s 189s SeitzFromJones = s 189s 189s 189s return SeitzFromJones 189s 189s All recursive calls will set allow_defaults to False 189s Recursion watch: call stack: ['_atom_type.radius_bond'] 189s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 189s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 189s All recursive calls will set allow_defaults to True 189s Recursion watch: call stack: ['_atom_type.radius_bond'] 189s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 189s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 189s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 189s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 189s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 189s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 189s Turning [0.74, 0.77, 0.37] into string 189s 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']} 189s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 189s CIF_CORE3.0.06 is a DDLm dictionary 189s Import mode All applied to following frames 190s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 190s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 190s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 190s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 190s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 190s Doing full dictionary initialisation 190s Target id: geom_angle 190s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 190s dmin = ciffile['_geom.bond_distance_min'] 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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 i in __loop_range1: 190s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 190s for j in __loop_range2: 190s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 190s continue 190s 190s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 190s 190s d1 = numpy.linalg.norm( v1) 190s 190s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 190s continue 190s 190s 190s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 190s 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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_range3 = range(len(ciffile[__pycitems[0]])) 190s __loop_range3 = [a for a in __loop_range3 if a > j] 190s for k in __loop_range3: 190s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 190s continue 190s 190s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 190s 190s d2 = numpy.linalg.norm( v2) 190s 190s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 190s continue 190s 190s 190s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 190s 190s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 190s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 190s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 190s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 190s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 190s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 190s 190s 190s 190s 190s 190s 190s 190s 190s Target id: _model_site.radius_contact 190s Found explicit loop category alias: m for model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s Target id: _diffrn_reflns_transf_matrix.tij 190s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 190s Target id: _atom_site.site_symmetry_multiplicity 190s Found explicit loop category alias: a for atom_site 190s Target id: _diffrn_refln.hkl 190s Found explicit loop category alias: a for diffrn_refln 190s Target id: geom_torsion 190s Syntax error at position 1410, line 85814 token =, value = 190s Surrounding text: .atom_site_label_1 = m1.label 190s .atom_site_label_2 *= m2.label 190s .atom_site_label_3 = m3.label 190s 190s Syntax error in method for geom_torsion; leaving as is 190s ("", 'SyntaxError()') 190s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 190s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 190s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 190s tok = call_errorfunc(self.errorfunc, errtoken, self) 190s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 190s r = errorfunc(token) 190s ^^^^^^^^^^^^^^^^ 190s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 190s raise SyntaxError 190s None 190s Target id: _geom_hbond.angle_dha 190s Found explicit loop category alias: a for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _atom_type_scat.dispersion_imag 190s Found explicit loop category alias: q for atom_type_scat 190s Target id: _diffrn_standard_refln.hkl 190s Found explicit loop category alias: d for diffrn_standard_refln 190s Target id: _cell.convert_uij_to_betaij 190s Found explicit loop category alias: c for cell 190s Target id: _refln.f_meas_su 190s Target id: _diffrn_orient_matrix.ubij 190s Found explicit loop category alias: o for diffrn_orient_matrix 190s Target id: _refln.b_calc 190s Target id: _space_group.crystal_system 190s Target id: _atom_sites_cartn_transform.mat_21 190s Target id: _atom_type_scat.dispersion_real 190s Found explicit loop category alias: q for atom_type_scat 190s Target id: _space_group.multiplicity 190s Target id: _cell.reciprocal_length_a 190s Target id: _model_site.adp_matrix_beta 190s Found explicit loop category alias: m for model_site 190s Set sub_subject to atom_site 190s Set sub_subject to space_group_symop 190s Target id: _atom_sites_cartn_transform.mat_23 190s Target id: _model_site.fract_xyz 190s Found explicit loop category alias: m for model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _atom_type_scat.dispersion 190s Found explicit loop category alias: s for atom_type_scat 190s Target id: _atom_sites_cartn_transform.mat_33 190s Target id: _refln.f_calc 190s Target id: _cell.reciprocal_angle_beta 190s Found explicit loop category alias: c for cell 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: _geom_hbond.distance_ha 190s Found explicit loop category alias: g for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _refln.f_squared_meas 190s Target id: _refln.f_complex 190s Found explicit loop category alias: r for refln 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type_scat 190s Target id: _cell.vector_b 190s Target id: _atom_sites_fract_transform.vector 190s Found explicit loop category alias: t for atom_sites_fract_transform 190s Target id: _cell.reciprocal_vector_a 190s Found explicit loop category alias: c for cell 190s Target id: _cell.convert_uiso_to_uij 190s Found explicit loop category alias: c for cell 190s Target id: _cell.reciprocal_orthogonal_matrix 190s Target id: _cell.metric_tensor 190s Found explicit loop category alias: c for cell 190s Target id: _cell.orthogonal_matrix 190s Found explicit loop category alias: c for cell 190s Target id: _atom_sites_cartn_transform.matrix 190s Target id: _refln.hkl 190s Found explicit loop category alias: r for refln 190s Target id: _space_group_symop.seitz_matrix 190s Target id: _atom_sites_cartn_transform.mat_13 190s Target id: _atom_site_aniso.type_symbol 190s Target id: _atom_type.number_in_cell 190s Found explicit loop category alias: t for atom_type 190s Target id: _space_group_symop.id 190s Target id: _geom_hbond.distance_da 190s Found explicit loop category alias: g for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _refln.f_squared_calc 190s Target id: _diffrn_orient_refln.hkl 190s Found explicit loop category alias: a for diffrn_orient_refln 190s Target id: _cell.reciprocal_length_c 190s Target id: _cell.reciprocal_vector_c 190s Found explicit loop category alias: c for cell 190s Target id: _cell.atomic_mass 190s Target id: _diffrn_reflns.limit_min 190s Found explicit loop category alias: t for diffrn_reflns 190s Target id: _exptl_crystal.density_diffrn 190s Target id: _refln.a_meas 190s Target id: _atom_site_aniso.matrix_u 190s Found explicit loop category alias: a for atom_site_aniso 190s Target id: _refln.f_meas 190s Target id: geom_contact 190s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 190s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 190s 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 190s for __pi2 in __loop_range2: 190s if ciffile["_model_site.symop"][__pi2]!='1_555': 190s continue 190s 190s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 190s 190s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 190s 190s label = ciffile["_model_site.label"][__pi2] 190s 190s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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['_space_group_symop.id'] 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_range3 = range(len(ciffile[__pycitems[0]])) 190s for ns in __loop_range3: 190s 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]) 190s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 190s tran = list( StarList([i,j,k])) 190s bxyz = drel_runtime.drel_add(axyz,tran) 190s 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 190s 190s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 190s 190s if dradc: 190s continue 190s 190s 190s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 190s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 190s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 190s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 190s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s 190s Target id: _atom_site.tensor_beta 190s Found explicit loop category alias: a for atom_site 190s Target id: _model_site.radius_bond 190s Found explicit loop category alias: m for model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s Target id: _cell.vector_c 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_site.cartn_xyz 190s Found explicit loop category alias: a for atom_site 190s Target id: _refln.b_meas 190s Target id: _refln.f_squared_meas_su 190s Target id: _cell.vector_a 190s Target id: _cell.reciprocal_angle_gamma 190s Found explicit loop category alias: c for cell 190s Target id: model_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_type 190s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 190s atomlist = list() 190s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 190s 190s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 190s 190s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 190s 190s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 190s 190s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 190s 190s 190s molelist = list() 190s dmin = ciffile['_geom.bond_distance_min'] 190s m = 0 190s n = 0 190s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 190s if m1!=0: 190s continue 190s 190s m = drel_runtime.aug_add(m,1) 190s 190s n = drel_runtime.aug_add(n,1) 190s 190s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 190s 190s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 190s 190s while True: 190s connect = "no" 190s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 190s if m2!=m: 190s continue 190s 190s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 190s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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['_space_group_symop.id'] 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_range2 = range(len(ciffile[__pycitems[0]])) 190s for ns in __loop_range2: 190s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 190s bxyz,tran = Closest( axyz,a2,ciffile) 190s 190s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 190s 190s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 190s 190s if d>dmin and d %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 190s 190s Target id: _exptl_crystal.f_000 190s Target id: _geom_contact.distance 190s Found explicit loop category alias: c for geom_contact 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _model_site.adp_eigen_system 190s Target id: geom_bond 190s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 190s dmin = ciffile['_geom.bond_distance_min'] 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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 i in __loop_range1: 190s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 190s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_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_range2 = range(len(ciffile[__pycitems[0]])) 190s for j in __loop_range2: 190s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 190s continue 190s 190s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 190s 190s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 190s continue 190s 190s 190s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 190s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 190s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 190s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 190s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 190s 190s 190s 190s 190s 190s 190s Target id: _atom_type.radius_contact 190s Target id: _refln.phase_calc 190s Target id: _refine_diff.density_max 190s Target id: _space_group_symop.r 190s Target id: _exptl_crystal_face.hkl 190s Found explicit loop category alias: f for exptl_crystal_face 190s Target id: _refine_ls.f_calc_precision 190s Target id: _cell.reciprocal_length_b 190s Target id: _diffrn_reflns.limit_max 190s Found explicit loop category alias: t for diffrn_reflns 190s Target id: _refln.sin_theta_over_lambda 190s Found explicit loop category alias: r for refln 190s Target id: _atom_sites_cartn_transform.mat_12 190s Target id: _refine_ls.r_factor_all 190s Target id: _refln.d_spacing 190s Target id: _cell.reciprocal_metric_tensor 190s Found explicit loop category alias: c for cell 190s Target id: _atom_type.key 190s Target id: _atom_sites_fract_transform.matrix 190s Found explicit loop category alias: a for atom_sites_fract_transform 190s Target id: _atom_type_scat.cromer_mann_coeffs 190s Found explicit loop category alias: t for atom_type_scat 190s Target id: _display_colour.rgb 190s Found explicit loop category alias: c for display_colour 190s Target id: _atom_sites_cartn_transform.vector 190s Target id: _refln.form_factor_table 190s Found explicit loop category alias: r for refln 190s Target id: _geom_hbond.distance_dh 190s Found explicit loop category alias: g for geom_hbond 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _geom_angle.value 190s Found explicit loop category alias: a for geom_angle 190s Found category used as item tag: subscribing 190s Set sub_subject to atom_site 190s Target id: _refine_diff.density_min 190s Target id: _atom_sites_cartn_transform.mat_22 190s Target id: _atom_sites_cartn_transform.mat_11 190s Target id: _model_site.type_symbol 190s Target id: _reflns_shell.d_res_limits 190s Found explicit loop category alias: s for reflns_shell 190s Target id: _model_site.cartn_xyz 190s Found explicit loop category alias: m for model_site 190s Target id: _cell.volume 190s Found explicit loop category alias: c for cell 190s Target id: _reflns.limit_max 190s Found explicit loop category alias: t for reflns 190s Target id: _cell.reciprocal_vector_b 190s Found explicit loop category alias: c for cell 190s Target id: _refln.a_calc 190s Target id: _atom_site.type_symbol 190s Target id: _atom_sites_cartn_transform.mat_31 190s Target id: _refine_diff.density_rms 190s Target id: _atom_site.fract_xyz 190s Found explicit loop category alias: a for atom_site 190s Target id: _atom_site_aniso.matrix_b 190s Found explicit loop category alias: a for atom_site_aniso 190s Target id: _exptl_crystal.colour 190s Target id: _reflns.limit_min 190s Found explicit loop category alias: t for reflns 190s Target id: _space_group_symop.t 190s Target id: _atom_sites_cartn_transform.mat_32 190s 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 }"] 190s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 190s 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 }'] 190s 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 }'] 190s 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 }"] 190s 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 }"] 192s 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 }']. 192s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 192s def SymKey (s,ciffile): 192s if s=='.': 192s n = 1 192s 192s else: 192s n = int( s[0]) 192s 192s SymKey = n 192s 192s 192s return SymKey 192s 192s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 192s def AtomType (s,ciffile): 192s m = len( s) 192s n = 1 192s 192s if m>1 and s[1] not in '0123456789': 192s n = 2 192s 192s 192s if m>2 and s[2] in '+-': 192s n = 3 192s 192s 192s if m>3 and s[3] in '+-': 192s n = 4 192s 192s 192s AtomType = s[0:n] 192s 192s 192s return AtomType 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 192s def Closest (v,w,ciffile): 192s d = numpy.subtract(v,w) 192s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 192s 192s Closest = list( [drel_runtime.drel_add(v,t),t]) 192s 192s 192s return Closest 192s 192s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 192s def SymLat (s,ciffile): 192s if s[0]==' ': 192s v = StarList([5,5,5]) 192s 192s else: 192s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 192s 192s SymLat = numpy.subtract(v,5) 192s 192s 192s return SymLat 192s 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 192s def SeitzFromJones (j,ciffile): 192s joneschrs = "123456xyz/,+- " 192s 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') 192s 192s axis = 0 192s 192s sign = 1 192s 192s inum = 0 192s 192s for i in range(0,numpy.subtract(len( j),1)+1,1): 192s c = j[i] 192s if c not in joneschrs: 192s print( 'illegal char in symmetry xyz') 192s 192s 192s if c==' ': 192s continue 192s 192s 192s if c==',': 192s axis = drel_runtime.aug_add(axis,1) 192s inum = 0 192s 192s sign = 1 192s 192s 192s elif c=='+': 192s sign = drel_runtime.drel_dot(+1,1) 192s 192s elif c=='-': 192s sign = drel_runtime.drel_dot(-1,1) 192s 192s elif c=='x': 192s s[axis,0] = sign 192s 192s elif c=='y': 192s s[axis,1] = sign 192s 192s elif c=='z': 192s s[axis,2] = sign 192s 192s else: 192s if inum==0: 192s m = int( c) 192s 192s if inum==1 and c!='/': 192s print( 'illegal num in symmetry xyz') 192s 192s 192s if inum==2: 192s n = int( c) 192s if n==5: 192s print( 'illegal translation in symmetry xyz') 192s 192s 192s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 192s 192s sign = 1 192s 192s 192s 192s inum = drel_runtime.aug_add(inum,1) 192s 192s 192s 192s 192s 192s SeitzFromJones = s 192s 192s 192s return SeitzFromJones 192s 192s CIF_CORE3.0.06 is a DDLm dictionary 192s Import mode All applied to following frames 193s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 193s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 193s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 193s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 193s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 193s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 193s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 193s Target id: _atom_site.site_symmetry_multiplicity 193s Found explicit loop category alias: a for atom_site 193s Target id: _diffrn_refln.hkl 193s Found explicit loop category alias: a for diffrn_refln 193s Target id: geom_torsion 193s Syntax error at position 1410, line 91868 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: _geom_hbond.angle_dha 193s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 193s Found explicit loop category alias: d for diffrn_standard_refln 193s Target id: _cell.convert_uij_to_betaij 193s Found explicit loop category alias: c for cell 193s Target id: _refln.f_meas_su 193s Target id: _diffrn_orient_matrix.ubij 193s Found explicit loop category alias: o for diffrn_orient_matrix 193s Target id: _refln.b_calc 193s Target id: _space_group.crystal_system 193s Target id: _atom_sites_cartn_transform.mat_21 193s Target id: _atom_type_scat.dispersion_real 193s Found explicit loop category alias: q for atom_type_scat 193s Target id: _space_group.multiplicity 193s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 193s Target id: _model_site.fract_xyz 193s Found explicit loop category alias: m for model_site 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_site 193s Target id: _atom_type_scat.dispersion 193s Found explicit loop category alias: s for atom_type_scat 193s Target id: _atom_sites_cartn_transform.mat_33 193s Target id: _refln.f_calc 193s Target id: _cell.reciprocal_angle_beta 193s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 193s Target id: _refln.f_complex 193s Found explicit loop category alias: r for refln 193s Found category used as item tag: subscribing 193s Set sub_subject to atom_type_scat 193s Target id: _cell.vector_b 193s Target id: _atom_sites_fract_transform.vector 193s Found explicit loop category alias: t for atom_sites_fract_transform 193s Target id: _cell.reciprocal_vector_a 193s Found explicit loop category alias: c for cell 193s Target id: _cell.convert_uiso_to_uij 193s Found explicit loop category alias: c for cell 193s Target id: _cell.reciprocal_orthogonal_matrix 193s Target id: _cell.metric_tensor 193s Found explicit loop category alias: c for cell 193s Target id: _cell.orthogonal_matrix 193s Found explicit loop category alias: c for cell 193s Target id: _atom_sites_cartn_transform.matrix 193s Target id: _refln.hkl 193s Found explicit loop category alias: r for refln 193s Target id: _space_group_symop.seitz_matrix 193s Target id: _atom_sites_cartn_transform.mat_13 193s Target id: _atom_site_aniso.type_symbol 193s Target id: _atom_type.number_in_cell 193s Found explicit loop category alias: t for atom_type 193s Target id: _space_group_symop.id 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: _refln.f_squared_calc 193s Target id: _diffrn_orient_refln.hkl 193s Found explicit loop category alias: a for diffrn_orient_refln 193s Target id: _cell.reciprocal_length_c 193s Target id: _cell.reciprocal_vector_c 193s Found explicit loop category alias: c for cell 193s Target id: _cell.atomic_mass 193s Target id: _diffrn_reflns.limit_min 193s Found explicit loop category alias: t for diffrn_reflns 193s Target id: _exptl_crystal.density_diffrn 193s Target id: _refln.a_meas 193s Target id: _atom_site_aniso.matrix_u 193s Found explicit loop category alias: a for atom_site_aniso 193s Target id: _refln.f_meas 193s Target id: geom_contact 193s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 193s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 193s Found explicit loop category alias: a for atom_site 193s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _refln.b_meas 193s Target id: _refln.f_squared_meas_su 193s Target id: _cell.vector_a 193s Target id: _cell.reciprocal_angle_gamma 193s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 193s Target id: _refln.phase_calc 193s Target id: _refine_diff.density_max 193s Target id: _space_group_symop.r 193s Target id: _exptl_crystal_face.hkl 193s Found explicit loop category alias: f for exptl_crystal_face 193s Target id: _refine_ls.f_calc_precision 193s Target id: _cell.reciprocal_length_b 193s Target id: _diffrn_reflns.limit_max 193s Found explicit loop category alias: t for diffrn_reflns 193s Target id: _refln.sin_theta_over_lambda 193s Found explicit loop category alias: r for refln 193s Target id: _atom_sites_cartn_transform.mat_12 193s Target id: _refine_ls.r_factor_all 193s Target id: _refln.d_spacing 193s Target id: _cell.reciprocal_metric_tensor 193s Found explicit loop category alias: c for cell 193s Target id: _atom_type.key 193s Target id: _atom_sites_fract_transform.matrix 193s Found explicit loop category alias: a for atom_sites_fract_transform 193s Target id: _atom_type_scat.cromer_mann_coeffs 193s Found explicit loop category alias: t for atom_type_scat 193s Target id: _display_colour.rgb 193s Found explicit loop category alias: c for display_colour 193s Target id: _atom_sites_cartn_transform.vector 193s Target id: _refln.form_factor_table 193s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 193s Target id: _atom_sites_cartn_transform.mat_22 193s Target id: _atom_sites_cartn_transform.mat_11 193s Target id: _model_site.type_symbol 193s Target id: _reflns_shell.d_res_limits 193s Found explicit loop category alias: s for reflns_shell 193s Target id: _model_site.cartn_xyz 193s Found explicit loop category alias: m for model_site 193s Target id: _cell.volume 193s Found explicit loop category alias: c for cell 193s Target id: _reflns.limit_max 193s Found explicit loop category alias: t for reflns 193s Target id: _cell.reciprocal_vector_b 193s Found explicit loop category alias: c for cell 193s Target id: _refln.a_calc 193s Target id: _atom_site.type_symbol 193s Target id: _atom_sites_cartn_transform.mat_31 193s Target id: _refine_diff.density_rms 193s Target id: _atom_site.fract_xyz 193s Found explicit loop category alias: a for atom_site 193s Target id: _atom_site_aniso.matrix_b 193s Found explicit loop category alias: a for atom_site_aniso 193s Target id: _exptl_crystal.colour 193s Target id: _reflns.limit_min 193s Found explicit loop category alias: t for reflns 193s Target id: _space_group_symop.t 193s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 }"] 194s 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 }'] 194s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 194s def SymKey (s,ciffile): 194s if s=='.': 194s n = 1 194s 194s else: 194s n = int( s[0]) 194s 194s SymKey = n 194s 194s 194s return SymKey 194s 194s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 194s def AtomType (s,ciffile): 194s m = len( s) 194s n = 1 194s 194s if m>1 and s[1] not in '0123456789': 194s n = 2 194s 194s 194s if m>2 and s[2] in '+-': 194s n = 3 194s 194s 194s if m>3 and s[3] in '+-': 194s n = 4 194s 194s 194s AtomType = s[0:n] 194s 194s 194s return AtomType 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 194s def Closest (v,w,ciffile): 194s d = numpy.subtract(v,w) 194s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 194s 194s Closest = list( [drel_runtime.drel_add(v,t),t]) 194s 194s 194s return Closest 194s 194s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 194s def SymLat (s,ciffile): 194s if s[0]==' ': 194s v = StarList([5,5,5]) 194s 194s else: 194s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 194s 194s SymLat = numpy.subtract(v,5) 194s 194s 194s return SymLat 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 194s def SeitzFromJones (j,ciffile): 194s joneschrs = "123456xyz/,+- " 194s 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') 194s 194s axis = 0 194s 194s sign = 1 194s 194s inum = 0 194s 194s for i in range(0,numpy.subtract(len( j),1)+1,1): 194s c = j[i] 194s if c not in joneschrs: 194s print( 'illegal char in symmetry xyz') 194s 194s 194s if c==' ': 194s continue 194s 194s 194s if c==',': 194s axis = drel_runtime.aug_add(axis,1) 194s inum = 0 194s 194s sign = 1 194s 194s 194s elif c=='+': 194s sign = drel_runtime.drel_dot(+1,1) 194s 194s elif c=='-': 194s sign = drel_runtime.drel_dot(-1,1) 194s 194s elif c=='x': 194s s[axis,0] = sign 194s 194s elif c=='y': 194s s[axis,1] = sign 194s 194s elif c=='z': 194s s[axis,2] = sign 194s 194s else: 194s if inum==0: 194s m = int( c) 194s 194s if inum==1 and c!='/': 194s print( 'illegal num in symmetry xyz') 194s 194s 194s if inum==2: 194s n = int( c) 194s if n==5: 194s print( 'illegal translation in symmetry xyz') 194s 194s 194s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 194s 194s sign = 1 194s 194s 194s 194s inum = drel_runtime.aug_add(inum,1) 194s 194s 194s 194s 194s 194s SeitzFromJones = s 194s 194s 194s return SeitzFromJones 194s 194s demo_dic0.1.1 is a DDLm dictionary 194s Import mode All applied to following frames 194s [] 194s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 194s Expansion list:{} 194s Expansion cat/obj values: {} 194s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 194s Doing full dictionary initialisation 194s Target id: _diffrn_scan.number_of_scanned_axes 194s Found explicit loop category alias: ds for diffrn_scan 194s Target id: _simple_array_axis.vector_convention2 194s Found explicit loop category alias: saa for simple_array_axis 194s Target id: diffrn_scan_simple_frames 194s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 194s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_scan_array_data.scan_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 194s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 194s __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)]]}) 194s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 194s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 194s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 194s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 194s __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))])]}) 194s 194s 194s 194s 194s Target id: _diffrn_detector.number_of_elements 194s Found explicit loop category alias: dd for diffrn_detector 194s Target id: _full_frame.scan_id 194s Target id: _axis.vector[1] 194s Target id: _diffrn_detector_element.key 194s Target id: _diffrn_scan.frame_id_start 194s Found explicit loop category alias: ds for diffrn_scan 194s Target id: _diffrn_scan.number_of_detectors 194s Target id: diffrn_scan_frame 194s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 194s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 194s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 194s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 194s 194s 194s 194s Target id: array_data 194s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 194s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for __pi2 in __loop_range2: 194s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 194s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 194s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 194s 194s 194s 194s 194s Target id: _full_frame.id 194s Target id: _axis.vector_convention2 194s Target id: _axis.offset 194s Target id: _diffrn_scan_frame.key 194s Target id: _diffrn_data_frame.key 194s Found explicit loop category alias: ddf for diffrn_data_frame 194s Target id: _full_frame.frame_id 194s Target id: _axis.vector 194s Target id: _simple_array_axis.offset_convention2 194s Found explicit loop category alias: saa for simple_array_axis 194s Target id: simple_array_axis 194s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 194s seen_sets = list() 194s seen_axes = list() 194s coupled_sets = list() 194s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 194s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 194s 194s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 194s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 194s 194s else: 194s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 194s 194s 194s 194s coupled_axes = list() 194s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for __pi2 in __loop_range2: 194s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 194s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 194s 194s 194s __pyallitems = {'_axis.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_axis.id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for __pi2 in __loop_range2: 194s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 194s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 194s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 194s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 194s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 194s 194s 194s 194s 194s Target id: _diffrn_detector_monolithic_element.key 194s Target id: _axis.key 194s Target id: _diffrn_scan_simple_frames.id 194s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 194s Target id: _diffrn_data_frame.detector_element_key 194s Target id: _diffrn_scan_axis.key 194s Target id: _scan_array_data.array_data 194s Found explicit loop category alias: sad for scan_array_data 194s Set sub_subject to diffrn_scan 194s Set sub_subject to diffrn_scan_frame 194s Set sub_subject to full_frame 194s Set sub_subject to array_data 194s Target id: simple_data_axis 194s Set sub_subject to diffrn_scan 194s Set sub_subject to full_frame 194s Set sub_subject to diffrn_scan_simple 194s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 194s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_scan_array_data.scan_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 194s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 194s 194s frame_key = StarList([scan_id,one_frame_id]) 194s 194s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 194s 194s maxprec = 0 194s 194s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.precedence'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_array_structure_list.array_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range2 = range(len(ciffile[__pycitems[0]])) 194s for __pi2 in __loop_range2: 194s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 194s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 194s precedence = ciffile["_array_structure_list.precedence"][__pi2] 194s 194s maxprec = max( StarList([maxprec,precedence])) 194s 194s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range3 = range(len(ciffile[__pycitems[0]])) 194s for __pi3 in __loop_range3: 194s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 194s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 194s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 194s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 194s 194s 194s 194s 194s 194s 194s 194s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 194s __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')]}) 194s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 194s 194s 194s 194s 194s Target id: _array_structure_list.id 194s Target id: _diffrn_scan_simple.axis_id 194s Found explicit loop category alias: dss for diffrn_scan_simple 194s Target id: _axis.offset_convention2 194s Target id: _axis.vector[2] 194s Target id: _axis.vector[3] 194s Target id: _array_structure_list_axis.id 194s Target id: scan_array_data 194s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 194s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 194s print('names in cat = %s' % repr(__pyallitems)) 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('names in cat -> %s' % repr(__pycitems)) 194s if len(__pycitems)==0: 194s __pydummy = ciffile['_'] 194s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 194s print('After category creation, names in cat ->' + repr(__pycitems)) 194s 194s __loop_range1 = range(len(ciffile[__pycitems[0]])) 194s for __pi1 in __loop_range1: 194s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 194s 194s 194s 194s All recursive calls will set allow_defaults to False 194s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 194s Aliases for _diffrn_detector_monolithic.id: [] 194s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 194s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 194s Aliases for _diffrn_detector.number_of_elements: [] 194s Executing function for _diffrn_detector.number_of_elements: 194s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 194s Function passed variables 'adscq210-sn457' 194s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key'} 194s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 194s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 194s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 194s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 194s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 194s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 194s Turning [1] into string 194s 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']} 194s Set _diffrn_detector.number_of_elements to derived value [1] 194s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 194s Source dataname set: {'number_of_elements', 'diffrn_id', 'make', 'id', 'gain_setting', 'description', 'number_of_axes', 'layer_thickness'} 194s Target dataname set: {'id'} 194s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 194s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 194s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 194s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 194s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 196s 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']}. 196s Fixing item order for ['_diffrn_detector_monolithic.id'] 196s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 196s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 196s CIF_CORE3.0.06 is a DDLm dictionary 196s Import mode All applied to following frames 196s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 196s TEMPL_ATTR1.4.08 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 196s COM_VAL1.4.05 is a DDLm dictionary 196s Import mode All applied to following frames 196s [] 196s Loopable cats:[] 196s Expansion list:{} 196s Expansion cat/obj values: {} 196s Keys for categories{} 196s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 196s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 196s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 196s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 196s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 196s Doing full dictionary initialisation 196s Target id: geom_angle 196s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 196s dmin = ciffile['_geom.bond_distance_min'] 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for i in __loop_range1: 196s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for j in __loop_range2: 196s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 196s continue 196s 196s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 196s 196s d1 = numpy.linalg.norm( v1) 196s 196s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 196s continue 196s 196s 196s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 196s 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range3 = range(len(ciffile[__pycitems[0]])) 196s __loop_range3 = [a for a in __loop_range3 if a > j] 196s for k in __loop_range3: 196s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 196s continue 196s 196s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 196s 196s d2 = numpy.linalg.norm( v2) 196s 196s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 196s continue 196s 196s 196s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 196s 196s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 196s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 196s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 196s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 196s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 196s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 196s 196s 196s 196s 196s 196s 196s 196s 196s Target id: _model_site.radius_contact 196s Found explicit loop category alias: m for model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s Target id: _diffrn_reflns_transf_matrix.tij 196s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 196s Target id: _atom_site.site_symmetry_multiplicity 196s Found explicit loop category alias: a for atom_site 196s Target id: _diffrn_refln.hkl 196s Found explicit loop category alias: a for diffrn_refln 196s Target id: geom_torsion 196s Syntax error at position 1410, line 98589 token =, value = 196s Surrounding text: .atom_site_label_1 = m1.label 196s .atom_site_label_2 *= m2.label 196s .atom_site_label_3 = m3.label 196s 196s Syntax error in method for geom_torsion; leaving as is 196s ("", 'SyntaxError()') 196s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 196s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 196s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 196s tok = call_errorfunc(self.errorfunc, errtoken, self) 196s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 196s r = errorfunc(token) 196s ^^^^^^^^^^^^^^^^ 196s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 196s raise SyntaxError 196s None 196s Target id: _geom_hbond.angle_dha 196s Found explicit loop category alias: a for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _atom_type_scat.dispersion_imag 196s Found explicit loop category alias: q for atom_type_scat 196s Target id: _diffrn_standard_refln.hkl 196s Found explicit loop category alias: d for diffrn_standard_refln 196s Target id: _cell.convert_uij_to_betaij 196s Found explicit loop category alias: c for cell 196s Target id: _refln.f_meas_su 196s Target id: _diffrn_orient_matrix.ubij 196s Found explicit loop category alias: o for diffrn_orient_matrix 196s Target id: _refln.b_calc 196s Target id: _space_group.crystal_system 196s Target id: _atom_sites_cartn_transform.mat_21 196s Target id: _atom_type_scat.dispersion_real 196s Found explicit loop category alias: q for atom_type_scat 196s Target id: _space_group.multiplicity 196s Target id: _cell.reciprocal_length_a 196s Target id: _model_site.adp_matrix_beta 196s Found explicit loop category alias: m for model_site 196s Set sub_subject to atom_site 196s Set sub_subject to space_group_symop 196s Target id: _atom_sites_cartn_transform.mat_23 196s Target id: _model_site.fract_xyz 196s Found explicit loop category alias: m for model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _atom_type_scat.dispersion 196s Found explicit loop category alias: s for atom_type_scat 196s Target id: _atom_sites_cartn_transform.mat_33 196s Target id: _refln.f_calc 196s Target id: _cell.reciprocal_angle_beta 196s Found explicit loop category alias: c for cell 196s Target id: _geom_bond.distance 196s Found explicit loop category alias: b for geom_bond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _geom_hbond.distance_ha 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _refln.f_squared_meas 196s Target id: _refln.f_complex 196s Found explicit loop category alias: r for refln 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type_scat 196s Target id: _cell.vector_b 196s Target id: _atom_sites_fract_transform.vector 196s Found explicit loop category alias: t for atom_sites_fract_transform 196s Target id: _cell.reciprocal_vector_a 196s Found explicit loop category alias: c for cell 196s Target id: _cell.convert_uiso_to_uij 196s Found explicit loop category alias: c for cell 196s Target id: _cell.reciprocal_orthogonal_matrix 196s Target id: _cell.metric_tensor 196s Found explicit loop category alias: c for cell 196s Target id: _cell.orthogonal_matrix 196s Found explicit loop category alias: c for cell 196s Target id: _atom_sites_cartn_transform.matrix 196s Target id: _refln.hkl 196s Found explicit loop category alias: r for refln 196s Target id: _space_group_symop.seitz_matrix 196s Target id: _atom_sites_cartn_transform.mat_13 196s Target id: _atom_site_aniso.type_symbol 196s Target id: _atom_type.number_in_cell 196s Found explicit loop category alias: t for atom_type 196s Target id: _space_group_symop.id 196s Target id: _geom_hbond.distance_da 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _refln.f_squared_calc 196s Target id: _diffrn_orient_refln.hkl 196s Found explicit loop category alias: a for diffrn_orient_refln 196s Target id: _cell.reciprocal_length_c 196s Target id: _cell.reciprocal_vector_c 196s Found explicit loop category alias: c for cell 196s Target id: _cell.atomic_mass 196s Target id: _diffrn_reflns.limit_min 196s Found explicit loop category alias: t for diffrn_reflns 196s Target id: _exptl_crystal.density_diffrn 196s Target id: _refln.a_meas 196s Target id: _atom_site_aniso.matrix_u 196s Found explicit loop category alias: a for atom_site_aniso 196s Target id: _refln.f_meas 196s Target id: geom_contact 196s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 196s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 196s 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for __pi2 in __loop_range2: 196s if ciffile["_model_site.symop"][__pi2]!='1_555': 196s continue 196s 196s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 196s 196s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 196s 196s label = ciffile["_model_site.label"][__pi2] 196s 196s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_space_group_symop.id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range3 = range(len(ciffile[__pycitems[0]])) 196s for ns in __loop_range3: 196s 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]) 196s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 196s tran = list( StarList([i,j,k])) 196s bxyz = drel_runtime.drel_add(axyz,tran) 196s 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 196s 196s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 196s 196s if dradc: 196s continue 196s 196s 196s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 196s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 196s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 196s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 196s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s 196s Target id: _atom_site.tensor_beta 196s Found explicit loop category alias: a for atom_site 196s Target id: _model_site.radius_bond 196s Found explicit loop category alias: m for model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s Target id: _cell.vector_c 196s Target id: _atom_type_scat.hi_ang_fox_coeffs 196s Found explicit loop category alias: t for atom_type_scat 196s Target id: _atom_site.cartn_xyz 196s Found explicit loop category alias: a for atom_site 196s Target id: _refln.b_meas 196s Target id: _refln.f_squared_meas_su 196s Target id: _cell.vector_a 196s Target id: _cell.reciprocal_angle_gamma 196s Found explicit loop category alias: c for cell 196s Target id: model_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_type 196s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 196s atomlist = list() 196s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_atom_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 196s 196s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 196s 196s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 196s 196s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 196s 196s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 196s 196s 196s molelist = list() 196s dmin = ciffile['_geom.bond_distance_min'] 196s m = 0 196s n = 0 196s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 196s if m1!=0: 196s continue 196s 196s m = drel_runtime.aug_add(m,1) 196s 196s n = drel_runtime.aug_add(n,1) 196s 196s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 196s 196s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 196s 196s while True: 196s connect = "no" 196s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 196s if m2!=m: 196s continue 196s 196s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 196s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_space_group_symop.id'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for ns in __loop_range2: 196s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 196s bxyz,tran = Closest( axyz,a2,ciffile) 196s 196s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 196s 196s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 196s 196s if d>dmin and d %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_atom_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for __pi1 in __loop_range1: 196s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 196s if type not in typelist: 196s typelist = drel_runtime.aug_append(typelist,type) 196s 196s 196s 196s for type in copy(typelist): 196s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 196s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 196s 196s 196s 196s Target id: _exptl_crystal.f_000 196s Target id: _geom_contact.distance 196s Found explicit loop category alias: c for geom_contact 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _model_site.adp_eigen_system 196s Target id: geom_bond 196s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 196s dmin = ciffile['_geom.bond_distance_min'] 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range1 = range(len(ciffile[__pycitems[0]])) 196s for i in __loop_range1: 196s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 196s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 196s print('names in cat = %s' % repr(__pyallitems)) 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('names in cat -> %s' % repr(__pycitems)) 196s if len(__pycitems)==0: 196s __pydummy = ciffile['_model_site.label'] 196s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 196s print('After category creation, names in cat ->' + repr(__pycitems)) 196s 196s __loop_range2 = range(len(ciffile[__pycitems[0]])) 196s for j in __loop_range2: 196s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 196s continue 196s 196s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 196s 196s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 196s continue 196s 196s 196s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 196s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 196s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 196s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 196s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 196s 196s 196s 196s 196s 196s 196s Target id: _atom_type.radius_contact 196s Target id: _refln.phase_calc 196s Target id: _refine_diff.density_max 196s Target id: _space_group_symop.r 196s Target id: _exptl_crystal_face.hkl 196s Found explicit loop category alias: f for exptl_crystal_face 196s Target id: _refine_ls.f_calc_precision 196s Target id: _cell.reciprocal_length_b 196s Target id: _diffrn_reflns.limit_max 196s Found explicit loop category alias: t for diffrn_reflns 196s Target id: _refln.sin_theta_over_lambda 196s Found explicit loop category alias: r for refln 196s Target id: _atom_sites_cartn_transform.mat_12 196s Target id: _refine_ls.r_factor_all 196s Target id: _refln.d_spacing 196s Target id: _cell.reciprocal_metric_tensor 196s Found explicit loop category alias: c for cell 196s Target id: _atom_type.key 196s Target id: _atom_sites_fract_transform.matrix 196s Found explicit loop category alias: a for atom_sites_fract_transform 196s Target id: _atom_type_scat.cromer_mann_coeffs 196s Found explicit loop category alias: t for atom_type_scat 196s Target id: _display_colour.rgb 196s Found explicit loop category alias: c for display_colour 196s Target id: _atom_sites_cartn_transform.vector 196s Target id: _refln.form_factor_table 196s Found explicit loop category alias: r for refln 196s Target id: _geom_hbond.distance_dh 196s Found explicit loop category alias: g for geom_hbond 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _geom_angle.value 196s Found explicit loop category alias: a for geom_angle 196s Found category used as item tag: subscribing 196s Set sub_subject to atom_site 196s Target id: _refine_diff.density_min 196s Target id: _atom_sites_cartn_transform.mat_22 196s Target id: _atom_sites_cartn_transform.mat_11 196s Target id: _model_site.type_symbol 196s Target id: _reflns_shell.d_res_limits 197s Found explicit loop category alias: s for reflns_shell 197s Target id: _model_site.cartn_xyz 197s Found explicit loop category alias: m for model_site 197s Target id: _cell.volume 197s Found explicit loop category alias: c for cell 197s Target id: _reflns.limit_max 197s Found explicit loop category alias: t for reflns 197s Target id: _cell.reciprocal_vector_b 197s Found explicit loop category alias: c for cell 197s Target id: _refln.a_calc 197s Target id: _atom_site.type_symbol 197s Target id: _atom_sites_cartn_transform.mat_31 197s Target id: _refine_diff.density_rms 197s Target id: _atom_site.fract_xyz 197s Found explicit loop category alias: a for atom_site 197s Target id: _atom_site_aniso.matrix_b 197s Found explicit loop category alias: a for atom_site_aniso 197s Target id: _exptl_crystal.colour 197s Target id: _reflns.limit_min 197s Found explicit loop category alias: t for reflns 197s Target id: _space_group_symop.t 197s Target id: _atom_sites_cartn_transform.mat_32 197s 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 }"] 197s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 197s 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 }'] 197s 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 }'] 197s 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 }"] 197s 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 }"] 197s 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 }'] 197s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 197s def SymKey (s,ciffile): 197s if s=='.': 197s n = 1 197s 197s else: 197s n = int( s[0]) 197s 197s SymKey = n 197s 197s 197s return SymKey 197s 197s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 197s def AtomType (s,ciffile): 197s m = len( s) 197s n = 1 197s 197s if m>1 and s[1] not in '0123456789': 197s n = 2 197s 197s 197s if m>2 and s[2] in '+-': 197s n = 3 197s 197s 197s if m>3 and s[3] in '+-': 197s n = 4 197s 197s 197s AtomType = s[0:n] 197s 197s 197s return AtomType 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 197s def Closest (v,w,ciffile): 197s d = numpy.subtract(v,w) 197s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 197s 197s Closest = list( [drel_runtime.drel_add(v,t),t]) 197s 197s 197s return Closest 197s 197s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 197s def SymLat (s,ciffile): 197s if s[0]==' ': 197s v = StarList([5,5,5]) 197s 197s else: 197s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 197s 197s SymLat = numpy.subtract(v,5) 197s 197s 197s return SymLat 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 197s def SeitzFromJones (j,ciffile): 197s joneschrs = "123456xyz/,+- " 197s 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') 197s 197s axis = 0 197s 197s sign = 1 197s 197s inum = 0 197s 197s for i in range(0,numpy.subtract(len( j),1)+1,1): 197s c = j[i] 197s if c not in joneschrs: 197s print( 'illegal char in symmetry xyz') 197s 197s 197s if c==' ': 197s continue 197s 197s 197s if c==',': 197s axis = drel_runtime.aug_add(axis,1) 197s inum = 0 197s 197s sign = 1 197s 197s 197s elif c=='+': 197s sign = drel_runtime.drel_dot(+1,1) 197s 197s elif c=='-': 197s sign = drel_runtime.drel_dot(-1,1) 197s 197s elif c=='x': 197s s[axis,0] = sign 197s 197s elif c=='y': 197s s[axis,1] = sign 197s 197s elif c=='z': 197s s[axis,2] = sign 197s 197s else: 197s if inum==0: 197s m = int( c) 197s 197s if inum==1 and c!='/': 197s print( 'illegal num in symmetry xyz') 197s 197s 197s if inum==2: 197s n = int( c) 197s if n==5: 197s print( 'illegal translation in symmetry xyz') 197s 197s 197s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 197s 197s sign = 1 197s 197s 197s 197s inum = drel_runtime.aug_add(inum,1) 197s 197s 197s 197s 197s 197s SeitzFromJones = s 197s 197s 197s return SeitzFromJones 197s 197s demo_dic0.1.1 is a DDLm dictionary 197s Import mode All applied to following frames 197s [] 197s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 197s Expansion list:{} 197s Expansion cat/obj values: {} 197s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 197s Doing full dictionary initialisation 197s Target id: _diffrn_scan.number_of_scanned_axes 197s Found explicit loop category alias: ds for diffrn_scan 197s Target id: _simple_array_axis.vector_convention2 197s Found explicit loop category alias: saa for simple_array_axis 197s Target id: diffrn_scan_simple_frames 197s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 197s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_scan_array_data.scan_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 197s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 197s __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)]]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 197s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 197s __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))])]}) 197s 197s 197s 197s 197s Target id: _diffrn_detector.number_of_elements 197s Found explicit loop category alias: dd for diffrn_detector 197s Target id: _full_frame.scan_id 197s Target id: _axis.vector[1] 197s Target id: _diffrn_detector_element.key 197s Target id: _diffrn_scan.frame_id_start 197s Found explicit loop category alias: ds for diffrn_scan 197s Target id: _diffrn_scan.number_of_detectors 197s Target id: diffrn_scan_frame 197s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 197s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 197s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 197s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 197s 197s 197s 197s Target id: array_data 197s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 197s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 197s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 197s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 197s 197s 197s 197s 197s Target id: _full_frame.id 197s Target id: _axis.vector_convention2 197s Target id: _axis.offset 197s Target id: _diffrn_scan_frame.key 197s Target id: _diffrn_data_frame.key 197s Found explicit loop category alias: ddf for diffrn_data_frame 197s Target id: _full_frame.frame_id 197s Target id: _axis.vector 197s Target id: _simple_array_axis.offset_convention2 197s Found explicit loop category alias: saa for simple_array_axis 197s Target id: simple_array_axis 197s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 197s seen_sets = list() 197s seen_axes = list() 197s coupled_sets = list() 197s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 197s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 197s 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 197s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 197s 197s else: 197s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 197s 197s 197s 197s coupled_axes = list() 197s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 197s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 197s 197s 197s __pyallitems = {'_axis.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_axis.id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 197s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 197s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 197s 197s 197s 197s 197s Target id: _diffrn_detector_monolithic_element.key 197s Target id: _axis.key 197s Target id: _diffrn_scan_simple_frames.id 197s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 197s Target id: _diffrn_data_frame.detector_element_key 197s Target id: _diffrn_scan_axis.key 197s Target id: _scan_array_data.array_data 197s Found explicit loop category alias: sad for scan_array_data 197s Set sub_subject to diffrn_scan 197s Set sub_subject to diffrn_scan_frame 197s Set sub_subject to full_frame 197s Set sub_subject to array_data 197s Target id: simple_data_axis 197s Set sub_subject to diffrn_scan 197s Set sub_subject to full_frame 197s Set sub_subject to diffrn_scan_simple 197s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 197s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_scan_array_data.scan_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 197s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 197s 197s frame_key = StarList([scan_id,one_frame_id]) 197s 197s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 197s 197s maxprec = 0 197s 197s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.precedence'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list.array_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range2 = range(len(ciffile[__pycitems[0]])) 197s for __pi2 in __loop_range2: 197s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 197s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 197s precedence = ciffile["_array_structure_list.precedence"][__pi2] 197s 197s maxprec = max( StarList([maxprec,precedence])) 197s 197s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range3 = range(len(ciffile[__pycitems[0]])) 197s for __pi3 in __loop_range3: 197s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 197s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 197s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 197s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 197s 197s 197s 197s 197s 197s 197s 197s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 197s __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')]}) 197s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 197s 197s 197s 197s 197s Target id: _array_structure_list.id 197s Target id: _diffrn_scan_simple.axis_id 197s Found explicit loop category alias: dss for diffrn_scan_simple 197s Target id: _axis.offset_convention2 197s Target id: _axis.vector[2] 197s Target id: _axis.vector[3] 197s Target id: _array_structure_list_axis.id 197s Target id: scan_array_data 197s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 197s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 197s print('names in cat = %s' % repr(__pyallitems)) 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('names in cat -> %s' % repr(__pycitems)) 197s if len(__pycitems)==0: 197s __pydummy = ciffile['_'] 197s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 197s print('After category creation, names in cat ->' + repr(__pycitems)) 197s 197s __loop_range1 = range(len(ciffile[__pycitems[0]])) 197s for __pi1 in __loop_range1: 197s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 197s 197s 197s 197s All recursive calls will set allow_defaults to False 197s Recursion watch: call stack: ['_full_frame.id'] 197s Aliases for _full_frame.id: [] 197s **Now constructing category full_frame using DDLm attributes** 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 197s Aliases for _diffrn_data_frame.detector_element_key: [] 197s Executing function for _diffrn_data_frame.detector_element_key: 197s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 197s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 197s Function passed variables 'element1' 'adscq210-sn457' 197s Function passed variables 'element1' 'adscq210-sn457' 197s Function passed variables 'element1' 'adscq210-sn457' 197s Function passed variables 'element1' 'adscq210-sn457' 197s Function passed variables 'element1' 'adscq210-sn457' 197s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id'] 197s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s _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']] 197s 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']} 197s 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']] 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 197s Aliases for _diffrn_detector_monolithic_element.key: [] 197s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 197s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 197s Aliases for _diffrn_detector_monolithic.id: [] 197s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 197s Aliases for _diffrn_detector.number_of_elements: [] 197s Executing function for _diffrn_detector.number_of_elements: 197s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s Function passed variables 'adscq210-sn457' 197s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key'} 197s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 197s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 197s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 197s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 197s Turning [1] into string 197s 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']} 197s Set _diffrn_detector.number_of_elements to derived value [1] 197s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s Source dataname set: {'number_of_elements', 'diffrn_id', 'make', 'id', 'gain_setting', 'description', 'number_of_axes', 'layer_thickness'} 197s Target dataname set: {'id'} 197s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 197s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s 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']} 197s Fixing item order for ['_diffrn_detector_monolithic.id'] 197s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 197s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 197s Aliases for _diffrn_detector_element.key: [] 197s Executing function for _diffrn_detector_element.key: 197s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 197s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 197s Function passed variables 'element1' 'adscq210-sn457' 197s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 197s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s 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']} 197s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s Source dataname set: {'reference_center_slow', 'id', 'key', 'detector_id', 'reference_center_fast', 'reference_center_units'} 197s Target dataname set: {'detector_id', 'id', 'key'} 197s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 197s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 197s Source dataname set: {'id'} 197s Target dataname set: {'detector_id', 'id', 'key'} 197s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 197s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s 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']} 197s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 197s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s 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']} 197s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 197s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 197s 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']} 197s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 197s **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']} 197s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 197s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 197s Aliases for _diffrn_data_frame.key: [] 197s Executing function for _diffrn_data_frame.key: 197s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 197s Function passed variables 'scan1' 'frame1' 197s Function passed variables 'scan1' 'frame2' 197s Function passed variables 'scan1' 'frame3' 197s Function passed variables 'scan1' 'frame4' 197s Function passed variables 'scan1' 'frame5' 197s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_id'] 197s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s 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']} 197s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 197s Source dataname set: {'details', 'detector_element_key', 'center_fast', 'id', 'scan_id', 'key', 'binary_id', 'detector_element_id', 'center_units', 'detector_id', 'array_section_id', 'center_slow', 'array_id'} 197s Target dataname set: {'detector_element_key', 'id', 'scan_id', 'binary_id', 'detector_element_id', 'frame_id', 'array_id'} 197s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'binary_id', 'detector_element_id', 'array_id'} 197s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 197s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 197s Source dataname set: {'detector_id', 'id', 'key'} 197s Target dataname set: {'detector_element_key', 'id', 'scan_id', 'binary_id', 'detector_element_id', 'frame_id', 'array_id'} 197s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 197s Adding _full_frame.id, found pre-existing names: [] 197s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s 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']} 197s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 197s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 197s _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']] 197s 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']} 197s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 197s _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']] 197s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id']} 197s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.detector_element_key', '_full_frame.id'] 197s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 197s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.binary_id']} 197s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.binary_id', '_full_frame.detector_element_key', '_full_frame.id'] 197s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 197s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 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_siz.e.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.binary_id', '_full_frame.detector_element_id']} 198s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.scan_id', '_full_frame.binary_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.detector_element_id'] 198s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 198s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 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', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.array_id']} 198s Fixing item order for ['_full_frame.id'] 198s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 198s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 198s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 198s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 198s CIF_CORE3.0.06 is a DDLm dictionary 198s Import mode All applied to following frames 199s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 199s TEMPL_ATTR1.4.08 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 199s COM_VAL1.4.05 is a DDLm dictionary 199s Import mode All applied to following frames 199s [] 199s Loopable cats:[] 199s Expansion list:{} 199s Expansion cat/obj values: {} 199s Keys for categories{} 199s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 199s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 199s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 199s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 199s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 199s Doing full dictionary initialisation 199s Target id: geom_angle 199s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 199s dmin = ciffile['_geom.bond_distance_min'] 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d1 = numpy.linalg.norm( v1) 199s 199s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 199s 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s __loop_range3 = [a for a in __loop_range3 if a > j] 199s for k in __loop_range3: 199s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 199s continue 199s 199s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 199s 199s d2 = numpy.linalg.norm( v2) 199s 199s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 199s continue 199s 199s 199s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 199s 199s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 199s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 199s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _model_site.radius_contact 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Target id: _diffrn_reflns_transf_matrix.tij 199s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 199s Target id: _atom_site.site_symmetry_multiplicity 199s Found explicit loop category alias: a for atom_site 199s Target id: _diffrn_refln.hkl 199s Found explicit loop category alias: a for diffrn_refln 199s Target id: geom_torsion 199s Syntax error at position 1410, line 105310 token =, value = 199s Surrounding text: .atom_site_label_1 = m1.label 199s .atom_site_label_2 *= m2.label 199s .atom_site_label_3 = m3.label 199s 199s Syntax error in method for geom_torsion; leaving as is 199s ("", 'SyntaxError()') 199s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 199s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 199s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 199s tok = call_errorfunc(self.errorfunc, errtoken, self) 199s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 199s r = errorfunc(token) 199s ^^^^^^^^^^^^^^^^ 199s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 199s raise SyntaxError 199s None 199s Target id: _geom_hbond.angle_dha 199s Found explicit loop category alias: a for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _atom_type_scat.dispersion_imag 199s Found explicit loop category alias: q for atom_type_scat 199s Target id: _diffrn_standard_refln.hkl 199s Found explicit loop category alias: d for diffrn_standard_refln 199s Target id: _cell.convert_uij_to_betaij 199s Found explicit loop category alias: c for cell 199s Target id: _refln.f_meas_su 199s Target id: _diffrn_orient_matrix.ubij 199s Found explicit loop category alias: o for diffrn_orient_matrix 199s Target id: _refln.b_calc 199s Target id: _space_group.crystal_system 199s Target id: _atom_sites_cartn_transform.mat_21 199s Target id: _atom_type_scat.dispersion_real 199s Found explicit loop category alias: q for atom_type_scat 199s Target id: _space_group.multiplicity 199s Target id: _cell.reciprocal_length_a 199s Target id: _model_site.adp_matrix_beta 199s Found explicit loop category alias: m for model_site 199s Set sub_subject to atom_site 199s Set sub_subject to space_group_symop 199s Target id: _atom_sites_cartn_transform.mat_23 199s Target id: _model_site.fract_xyz 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _atom_type_scat.dispersion 199s Found explicit loop category alias: s for atom_type_scat 199s Target id: _atom_sites_cartn_transform.mat_33 199s Target id: _refln.f_calc 199s Target id: _cell.reciprocal_angle_beta 199s Found explicit loop category alias: c for cell 199s Target id: _geom_bond.distance 199s Found explicit loop category alias: b for geom_bond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _geom_hbond.distance_ha 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refln.f_squared_meas 199s Target id: _refln.f_complex 199s Found explicit loop category alias: r for refln 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type_scat 199s Target id: _cell.vector_b 199s Target id: _atom_sites_fract_transform.vector 199s Found explicit loop category alias: t for atom_sites_fract_transform 199s Target id: _cell.reciprocal_vector_a 199s Found explicit loop category alias: c for cell 199s Target id: _cell.convert_uiso_to_uij 199s Found explicit loop category alias: c for cell 199s Target id: _cell.reciprocal_orthogonal_matrix 199s Target id: _cell.metric_tensor 199s Found explicit loop category alias: c for cell 199s Target id: _cell.orthogonal_matrix 199s Found explicit loop category alias: c for cell 199s Target id: _atom_sites_cartn_transform.matrix 199s Target id: _refln.hkl 199s Found explicit loop category alias: r for refln 199s Target id: _space_group_symop.seitz_matrix 199s Target id: _atom_sites_cartn_transform.mat_13 199s Target id: _atom_site_aniso.type_symbol 199s Target id: _atom_type.number_in_cell 199s Found explicit loop category alias: t for atom_type 199s Target id: _space_group_symop.id 199s Target id: _geom_hbond.distance_da 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refln.f_squared_calc 199s Target id: _diffrn_orient_refln.hkl 199s Found explicit loop category alias: a for diffrn_orient_refln 199s Target id: _cell.reciprocal_length_c 199s Target id: _cell.reciprocal_vector_c 199s Found explicit loop category alias: c for cell 199s Target id: _cell.atomic_mass 199s Target id: _diffrn_reflns.limit_min 199s Found explicit loop category alias: t for diffrn_reflns 199s Target id: _exptl_crystal.density_diffrn 199s Target id: _refln.a_meas 199s Target id: _atom_site_aniso.matrix_u 199s Found explicit loop category alias: a for atom_site_aniso 199s Target id: _refln.f_meas 199s Target id: geom_contact 199s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 199s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 199s 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for __pi2 in __loop_range2: 199s if ciffile["_model_site.symop"][__pi2]!='1_555': 199s continue 199s 199s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 199s 199s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 199s 199s label = ciffile["_model_site.label"][__pi2] 199s 199s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range3 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range3: 199s 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]) 199s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 199s tran = list( StarList([i,j,k])) 199s bxyz = drel_runtime.drel_add(axyz,tran) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 199s 199s if dradc: 199s continue 199s 199s 199s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 199s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 199s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 199s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s 199s Target id: _atom_site.tensor_beta 199s Found explicit loop category alias: a for atom_site 199s Target id: _model_site.radius_bond 199s Found explicit loop category alias: m for model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Target id: _cell.vector_c 199s Target id: _atom_type_scat.hi_ang_fox_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: _atom_site.cartn_xyz 199s Found explicit loop category alias: a for atom_site 199s Target id: _refln.b_meas 199s Target id: _refln.f_squared_meas_su 199s Target id: _cell.vector_a 199s Target id: _cell.reciprocal_angle_gamma 199s Found explicit loop category alias: c for cell 199s Target id: model_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_type 199s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 199s atomlist = list() 199s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 199s 199s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 199s 199s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 199s 199s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 199s 199s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 199s 199s 199s molelist = list() 199s dmin = ciffile['_geom.bond_distance_min'] 199s m = 0 199s n = 0 199s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 199s if m1!=0: 199s continue 199s 199s m = drel_runtime.aug_add(m,1) 199s 199s n = drel_runtime.aug_add(n,1) 199s 199s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 199s 199s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 199s 199s while True: 199s connect = "no" 199s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 199s if m2!=m: 199s continue 199s 199s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 199s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_space_group_symop.id'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for ns in __loop_range2: 199s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 199s bxyz,tran = Closest( axyz,a2,ciffile) 199s 199s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 199s 199s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 199s 199s if d>dmin and d %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_atom_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for __pi1 in __loop_range1: 199s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 199s if type not in typelist: 199s typelist = drel_runtime.aug_append(typelist,type) 199s 199s 199s 199s for type in copy(typelist): 199s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 199s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 199s 199s 199s 199s Target id: _exptl_crystal.f_000 199s Target id: _geom_contact.distance 199s Found explicit loop category alias: c for geom_contact 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _model_site.adp_eigen_system 199s Target id: geom_bond 199s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 199s dmin = ciffile['_geom.bond_distance_min'] 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range1 = range(len(ciffile[__pycitems[0]])) 199s for i in __loop_range1: 199s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 199s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 199s print('names in cat = %s' % repr(__pyallitems)) 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('names in cat -> %s' % repr(__pycitems)) 199s if len(__pycitems)==0: 199s __pydummy = ciffile['_model_site.label'] 199s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 199s print('After category creation, names in cat ->' + repr(__pycitems)) 199s 199s __loop_range2 = range(len(ciffile[__pycitems[0]])) 199s for j in __loop_range2: 199s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 199s continue 199s 199s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 199s 199s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 199s continue 199s 199s 199s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 199s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 199s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 199s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 199s 199s 199s 199s 199s 199s 199s Target id: _atom_type.radius_contact 199s Target id: _refln.phase_calc 199s Target id: _refine_diff.density_max 199s Target id: _space_group_symop.r 199s Target id: _exptl_crystal_face.hkl 199s Found explicit loop category alias: f for exptl_crystal_face 199s Target id: _refine_ls.f_calc_precision 199s Target id: _cell.reciprocal_length_b 199s Target id: _diffrn_reflns.limit_max 199s Found explicit loop category alias: t for diffrn_reflns 199s Target id: _refln.sin_theta_over_lambda 199s Found explicit loop category alias: r for refln 199s Target id: _atom_sites_cartn_transform.mat_12 199s Target id: _refine_ls.r_factor_all 199s Target id: _refln.d_spacing 199s Target id: _cell.reciprocal_metric_tensor 199s Found explicit loop category alias: c for cell 199s Target id: _atom_type.key 199s Target id: _atom_sites_fract_transform.matrix 199s Found explicit loop category alias: a for atom_sites_fract_transform 199s Target id: _atom_type_scat.cromer_mann_coeffs 199s Found explicit loop category alias: t for atom_type_scat 199s Target id: _display_colour.rgb 199s Found explicit loop category alias: c for display_colour 199s Target id: _atom_sites_cartn_transform.vector 199s Target id: _refln.form_factor_table 199s Found explicit loop category alias: r for refln 199s Target id: _geom_hbond.distance_dh 199s Found explicit loop category alias: g for geom_hbond 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _geom_angle.value 199s Found explicit loop category alias: a for geom_angle 199s Found category used as item tag: subscribing 199s Set sub_subject to atom_site 199s Target id: _refine_diff.density_min 199s Target id: _atom_sites_cartn_transform.mat_22 199s Target id: _atom_sites_cartn_transform.mat_11 199s Target id: _model_site.type_symbol 199s Target id: _reflns_shell.d_res_limits 199s Found explicit loop category alias: s for reflns_shell 199s Target id: _model_site.cartn_xyz 199s Found explicit loop category alias: m for model_site 199s Target id: _cell.volume 199s Found explicit loop category alias: c for cell 199s Target id: _reflns.limit_max 199s Found explicit loop category alias: t for reflns 199s Target id: _cell.reciprocal_vector_b 199s Found explicit loop category alias: c for cell 199s Target id: _refln.a_calc 199s Target id: _atom_site.type_symbol 199s Target id: _atom_sites_cartn_transform.mat_31 199s Target id: _refine_diff.density_rms 199s Target id: _atom_site.fract_xyz 199s Found explicit loop category alias: a for atom_site 199s Target id: _atom_site_aniso.matrix_b 199s Found explicit loop category alias: a for atom_site_aniso 199s Target id: _exptl_crystal.colour 199s Target id: _reflns.limit_min 199s Found explicit loop category alias: t for reflns 199s Target id: _space_group_symop.t 199s Target id: _atom_sites_cartn_transform.mat_32 199s 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 }"] 199s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 199s 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 }'] 199s 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 }'] 199s 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 }"] 199s 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 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 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 '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 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 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 '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 '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 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 CIF_CORE3.0.06 is a DDLm dictionary 201s Import mode All applied to following frames 202s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 202s TEMPL_ATTR1.4.08 is a DDLm dictionary 202s Import mode All applied to following frames 202s [] 202s Loopable cats:[] 202s Expansion list:{} 202s Expansion cat/obj values: {} 202s Keys for categories{} 202s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 202s COM_VAL1.4.05 is a DDLm dictionary 202s Import mode All applied to following frames 202s [] 202s Loopable cats:[] 202s Expansion list:{} 202s Expansion cat/obj values: {} 202s Keys for categories{} 202s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 202s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 202s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 202s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 202s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 202s Doing full dictionary initialisation 202s Target id: geom_angle 202s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 202s dmin = ciffile['_geom.bond_distance_min'] 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for i in __loop_range1: 202s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d1 = numpy.linalg.norm( v1) 202s 202s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 202s 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range3 = range(len(ciffile[__pycitems[0]])) 202s __loop_range3 = [a for a in __loop_range3 if a > j] 202s for k in __loop_range3: 202s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 202s continue 202s 202s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 202s 202s d2 = numpy.linalg.norm( v2) 202s 202s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 202s continue 202s 202s 202s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 202s 202s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 202s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 202s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 202s 202s 202s 202s 202s 202s 202s 202s 202s Target id: _model_site.radius_contact 202s Found explicit loop category alias: m for model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type 202s Target id: _diffrn_reflns_transf_matrix.tij 202s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 202s Target id: _atom_site.site_symmetry_multiplicity 202s Found explicit loop category alias: a for atom_site 202s Target id: _diffrn_refln.hkl 202s Found explicit loop category alias: a for diffrn_refln 202s Target id: geom_torsion 202s Syntax error at position 1410, line 111364 token =, value = 202s Surrounding text: .atom_site_label_1 = m1.label 202s .atom_site_label_2 *= m2.label 202s .atom_site_label_3 = m3.label 202s 202s Syntax error in method for geom_torsion; leaving as is 202s ("", 'SyntaxError()') 202s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 202s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 202s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 202s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 202s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 202s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 202s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 202s tok = call_errorfunc(self.errorfunc, errtoken, self) 202s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 202s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 202s r = errorfunc(token) 202s ^^^^^^^^^^^^^^^^ 202s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 202s raise SyntaxError 202s None 202s Target id: _geom_hbond.angle_dha 202s Found explicit loop category alias: a for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _atom_type_scat.dispersion_imag 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _diffrn_standard_refln.hkl 202s Found explicit loop category alias: d for diffrn_standard_refln 202s Target id: _cell.convert_uij_to_betaij 202s Found explicit loop category alias: c for cell 202s Target id: _refln.f_meas_su 202s Target id: _diffrn_orient_matrix.ubij 202s Found explicit loop category alias: o for diffrn_orient_matrix 202s Target id: _refln.b_calc 202s Target id: _space_group.crystal_system 202s Target id: _atom_sites_cartn_transform.mat_21 202s Target id: _atom_type_scat.dispersion_real 202s Found explicit loop category alias: q for atom_type_scat 202s Target id: _space_group.multiplicity 202s Target id: _cell.reciprocal_length_a 202s Target id: _model_site.adp_matrix_beta 202s Found explicit loop category alias: m for model_site 202s Set sub_subject to atom_site 202s Set sub_subject to space_group_symop 202s Target id: _atom_sites_cartn_transform.mat_23 202s Target id: _model_site.fract_xyz 202s Found explicit loop category alias: m for model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _atom_type_scat.dispersion 202s Found explicit loop category alias: s for atom_type_scat 202s Target id: _atom_sites_cartn_transform.mat_33 202s Target id: _refln.f_calc 202s Target id: _cell.reciprocal_angle_beta 202s Found explicit loop category alias: c for cell 202s Target id: _geom_bond.distance 202s Found explicit loop category alias: b for geom_bond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _geom_hbond.distance_ha 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _refln.f_squared_meas 202s Target id: _refln.f_complex 202s Found explicit loop category alias: r for refln 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type_scat 202s Target id: _cell.vector_b 202s Target id: _atom_sites_fract_transform.vector 202s Found explicit loop category alias: t for atom_sites_fract_transform 202s Target id: _cell.reciprocal_vector_a 202s Found explicit loop category alias: c for cell 202s Target id: _cell.convert_uiso_to_uij 202s Found explicit loop category alias: c for cell 202s Target id: _cell.reciprocal_orthogonal_matrix 202s Target id: _cell.metric_tensor 202s Found explicit loop category alias: c for cell 202s Target id: _cell.orthogonal_matrix 202s Found explicit loop category alias: c for cell 202s Target id: _atom_sites_cartn_transform.matrix 202s Target id: _refln.hkl 202s Found explicit loop category alias: r for refln 202s Target id: _space_group_symop.seitz_matrix 202s Target id: _atom_sites_cartn_transform.mat_13 202s Target id: _atom_site_aniso.type_symbol 202s Target id: _atom_type.number_in_cell 202s Found explicit loop category alias: t for atom_type 202s Target id: _space_group_symop.id 202s Target id: _geom_hbond.distance_da 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _refln.f_squared_calc 202s Target id: _diffrn_orient_refln.hkl 202s Found explicit loop category alias: a for diffrn_orient_refln 202s Target id: _cell.reciprocal_length_c 202s Target id: _cell.reciprocal_vector_c 202s Found explicit loop category alias: c for cell 202s Target id: _cell.atomic_mass 202s Target id: _diffrn_reflns.limit_min 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _exptl_crystal.density_diffrn 202s Target id: _refln.a_meas 202s Target id: _atom_site_aniso.matrix_u 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _refln.f_meas 202s Target id: geom_contact 202s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for __pi1 in __loop_range1: 202s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 202s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 202s 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for __pi2 in __loop_range2: 202s if ciffile["_model_site.symop"][__pi2]!='1_555': 202s continue 202s 202s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 202s 202s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 202s 202s label = ciffile["_model_site.label"][__pi2] 202s 202s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_space_group_symop.id'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range3 = range(len(ciffile[__pycitems[0]])) 202s for ns in __loop_range3: 202s 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]) 202s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 202s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 202s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 202s tran = list( StarList([i,j,k])) 202s bxyz = drel_runtime.drel_add(axyz,tran) 202s 202s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 202s 202s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 202s 202s if dradc: 202s continue 202s 202s 202s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 202s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 202s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 202s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 202s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 202s 202s 202s 202s 202s 202s 202s 202s 202s 202s 202s 202s 202s Target id: _atom_site.tensor_beta 202s Found explicit loop category alias: a for atom_site 202s Target id: _model_site.radius_bond 202s Found explicit loop category alias: m for model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type 202s Target id: _cell.vector_c 202s Target id: _atom_type_scat.hi_ang_fox_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _atom_site.cartn_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _refln.b_meas 202s Target id: _refln.f_squared_meas_su 202s Target id: _cell.vector_a 202s Target id: _cell.reciprocal_angle_gamma 202s Found explicit loop category alias: c for cell 202s Target id: model_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_type 202s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 202s atomlist = list() 202s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_atom_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for __pi1 in __loop_range1: 202s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 202s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 202s 202s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 202s 202s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 202s 202s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 202s 202s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 202s 202s 202s molelist = list() 202s dmin = ciffile['_geom.bond_distance_min'] 202s m = 0 202s n = 0 202s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 202s if m1!=0: 202s continue 202s 202s m = drel_runtime.aug_add(m,1) 202s 202s n = drel_runtime.aug_add(n,1) 202s 202s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 202s 202s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 202s 202s while True: 202s connect = "no" 202s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 202s if m2!=m: 202s continue 202s 202s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 202s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_space_group_symop.id'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for ns in __loop_range2: 202s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 202s bxyz,tran = Closest( axyz,a2,ciffile) 202s 202s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 202s 202s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 202s 202s if d>dmin and d %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_atom_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for __pi1 in __loop_range1: 202s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 202s if type not in typelist: 202s typelist = drel_runtime.aug_append(typelist,type) 202s 202s 202s 202s for type in copy(typelist): 202s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 202s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 202s 202s 202s 202s Target id: _exptl_crystal.f_000 202s Target id: _geom_contact.distance 202s Found explicit loop category alias: c for geom_contact 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _model_site.adp_eigen_system 202s Target id: geom_bond 202s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 202s dmin = ciffile['_geom.bond_distance_min'] 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range1 = range(len(ciffile[__pycitems[0]])) 202s for i in __loop_range1: 202s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 202s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 202s print('names in cat = %s' % repr(__pyallitems)) 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('names in cat -> %s' % repr(__pycitems)) 202s if len(__pycitems)==0: 202s __pydummy = ciffile['_model_site.label'] 202s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 202s print('After category creation, names in cat ->' + repr(__pycitems)) 202s 202s __loop_range2 = range(len(ciffile[__pycitems[0]])) 202s for j in __loop_range2: 202s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 202s continue 202s 202s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 202s 202s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 202s continue 202s 202s 202s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 202s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 202s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 202s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 202s 202s 202s 202s 202s 202s 202s Target id: _atom_type.radius_contact 202s Target id: _refln.phase_calc 202s Target id: _refine_diff.density_max 202s Target id: _space_group_symop.r 202s Target id: _exptl_crystal_face.hkl 202s Found explicit loop category alias: f for exptl_crystal_face 202s Target id: _refine_ls.f_calc_precision 202s Target id: _cell.reciprocal_length_b 202s Target id: _diffrn_reflns.limit_max 202s Found explicit loop category alias: t for diffrn_reflns 202s Target id: _refln.sin_theta_over_lambda 202s Found explicit loop category alias: r for refln 202s Target id: _atom_sites_cartn_transform.mat_12 202s Target id: _refine_ls.r_factor_all 202s Target id: _refln.d_spacing 202s Target id: _cell.reciprocal_metric_tensor 202s Found explicit loop category alias: c for cell 202s Target id: _atom_type.key 202s Target id: _atom_sites_fract_transform.matrix 202s Found explicit loop category alias: a for atom_sites_fract_transform 202s Target id: _atom_type_scat.cromer_mann_coeffs 202s Found explicit loop category alias: t for atom_type_scat 202s Target id: _display_colour.rgb 202s Found explicit loop category alias: c for display_colour 202s Target id: _atom_sites_cartn_transform.vector 202s Target id: _refln.form_factor_table 202s Found explicit loop category alias: r for refln 202s Target id: _geom_hbond.distance_dh 202s Found explicit loop category alias: g for geom_hbond 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _geom_angle.value 202s Found explicit loop category alias: a for geom_angle 202s Found category used as item tag: subscribing 202s Set sub_subject to atom_site 202s Target id: _refine_diff.density_min 202s Target id: _atom_sites_cartn_transform.mat_22 202s Target id: _atom_sites_cartn_transform.mat_11 202s Target id: _model_site.type_symbol 202s Target id: _reflns_shell.d_res_limits 202s Found explicit loop category alias: s for reflns_shell 202s Target id: _model_site.cartn_xyz 202s Found explicit loop category alias: m for model_site 202s Target id: _cell.volume 202s Found explicit loop category alias: c for cell 202s Target id: _reflns.limit_max 202s Found explicit loop category alias: t for reflns 202s Target id: _cell.reciprocal_vector_b 202s Found explicit loop category alias: c for cell 202s Target id: _refln.a_calc 202s Target id: _atom_site.type_symbol 202s Target id: _atom_sites_cartn_transform.mat_31 202s Target id: _refine_diff.density_rms 202s Target id: _atom_site.fract_xyz 202s Found explicit loop category alias: a for atom_site 202s Target id: _atom_site_aniso.matrix_b 202s Found explicit loop category alias: a for atom_site_aniso 202s Target id: _exptl_crystal.colour 202s Target id: _reflns.limit_min 202s Found explicit loop category alias: t for reflns 202s Target id: _space_group_symop.t 202s Target id: _atom_sites_cartn_transform.mat_32 202s 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 }"] 202s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 202s 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 }'] 202s 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 }'] 202s 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 }"] 202s 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 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 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 '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 Set sub_subject to space_group_symop 204s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 204s def SymEquiv (c,x,ciffile): 204s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 204s 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)) 204s 204s 204s return SymEquiv 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 '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 'Symop' (this is OK for category methods) 204s def Symop (n,t,ciffile): 204s d = drel_runtime.drel_add(t,5) 204s 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])) 204s 204s 204s return Symop 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 204s 204s CIF_CORE3.0.06 is a DDLm dictionary 204s Import mode All applied to following frames 204s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 204s TEMPL_ATTR1.4.08 is a DDLm dictionary 204s Import mode All applied to following frames 204s [] 204s Loopable cats:[] 204s Expansion list:{} 204s Expansion cat/obj values: {} 204s Keys for categories{} 204s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 204s COM_VAL1.4.05 is a DDLm dictionary 204s Import mode All applied to following frames 204s [] 204s Loopable cats:[] 204s Expansion list:{} 204s Expansion cat/obj values: {} 204s Keys for categories{} 204s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 204s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 204s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 204s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 204s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 204s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 204s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 204s Target id: _atom_site.site_symmetry_multiplicity 204s Found explicit loop category alias: a for atom_site 204s Target id: _diffrn_refln.hkl 204s Found explicit loop category alias: a for diffrn_refln 204s Target id: geom_torsion 204s Syntax error at position 1410, line 117418 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: _geom_hbond.angle_dha 204s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 204s Found explicit loop category alias: d for diffrn_standard_refln 204s Target id: _cell.convert_uij_to_betaij 204s Found explicit loop category alias: c for cell 204s Target id: _refln.f_meas_su 204s Target id: _diffrn_orient_matrix.ubij 204s Found explicit loop category alias: o for diffrn_orient_matrix 204s Target id: _refln.b_calc 204s Target id: _space_group.crystal_system 204s Target id: _atom_sites_cartn_transform.mat_21 204s Target id: _atom_type_scat.dispersion_real 204s Found explicit loop category alias: q for atom_type_scat 204s Target id: _space_group.multiplicity 204s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 204s Target id: _model_site.fract_xyz 204s Found explicit loop category alias: m for model_site 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_site 204s Target id: _atom_type_scat.dispersion 204s Found explicit loop category alias: s for atom_type_scat 204s Target id: _atom_sites_cartn_transform.mat_33 204s Target id: _refln.f_calc 204s Target id: _cell.reciprocal_angle_beta 204s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 204s Target id: _refln.f_complex 204s Found explicit loop category alias: r for refln 204s Found category used as item tag: subscribing 204s Set sub_subject to atom_type_scat 204s Target id: _cell.vector_b 204s Target id: _atom_sites_fract_transform.vector 204s Found explicit loop category alias: t for atom_sites_fract_transform 204s Target id: _cell.reciprocal_vector_a 204s Found explicit loop category alias: c for cell 204s Target id: _cell.convert_uiso_to_uij 204s Found explicit loop category alias: c for cell 204s Target id: _cell.reciprocal_orthogonal_matrix 204s Target id: _cell.metric_tensor 204s Found explicit loop category alias: c for cell 204s Target id: _cell.orthogonal_matrix 204s Found explicit loop category alias: c for cell 204s Target id: _atom_sites_cartn_transform.matrix 204s Target id: _refln.hkl 204s Found explicit loop category alias: r for refln 204s Target id: _space_group_symop.seitz_matrix 204s Target id: _atom_sites_cartn_transform.mat_13 204s Target id: _atom_site_aniso.type_symbol 204s Target id: _atom_type.number_in_cell 204s Found explicit loop category alias: t for atom_type 204s Target id: _space_group_symop.id 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: _refln.f_squared_calc 204s Target id: _diffrn_orient_refln.hkl 204s Found explicit loop category alias: a for diffrn_orient_refln 204s Target id: _cell.reciprocal_length_c 204s Target id: _cell.reciprocal_vector_c 204s Found explicit loop category alias: c for cell 204s Target id: _cell.atomic_mass 204s Target id: _diffrn_reflns.limit_min 204s Found explicit loop category alias: t for diffrn_reflns 204s Target id: _exptl_crystal.density_diffrn 204s Target id: _refln.a_meas 204s Target id: _atom_site_aniso.matrix_u 204s Found explicit loop category alias: a for atom_site_aniso 204s Target id: _refln.f_meas 204s Target id: geom_contact 204s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 204s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 204s Found explicit loop category alias: a for atom_site 204s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _refln.b_meas 204s Target id: _refln.f_squared_meas_su 204s Target id: _cell.vector_a 204s Target id: _cell.reciprocal_angle_gamma 204s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 204s Target id: _refln.phase_calc 204s Target id: _refine_diff.density_max 204s Target id: _space_group_symop.r 204s Target id: _exptl_crystal_face.hkl 204s Found explicit loop category alias: f for exptl_crystal_face 204s Target id: _refine_ls.f_calc_precision 204s Target id: _cell.reciprocal_length_b 204s Target id: _diffrn_reflns.limit_max 204s Found explicit loop category alias: t for diffrn_reflns 204s Target id: _refln.sin_theta_over_lambda 204s Found explicit loop category alias: r for refln 204s Target id: _atom_sites_cartn_transform.mat_12 204s Target id: _refine_ls.r_factor_all 204s Target id: _refln.d_spacing 204s Target id: _cell.reciprocal_metric_tensor 204s Found explicit loop category alias: c for cell 204s Target id: _atom_type.key 204s Target id: _atom_sites_fract_transform.matrix 204s Found explicit loop category alias: a for atom_sites_fract_transform 204s Target id: _atom_type_scat.cromer_mann_coeffs 204s Found explicit loop category alias: t for atom_type_scat 204s Target id: _display_colour.rgb 204s Found explicit loop category alias: c for display_colour 204s Target id: _atom_sites_cartn_transform.vector 204s Target id: _refln.form_factor_table 204s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 204s Target id: _atom_sites_cartn_transform.mat_22 204s Target id: _atom_sites_cartn_transform.mat_11 204s Target id: _model_site.type_symbol 204s Target id: _reflns_shell.d_res_limits 204s Found explicit loop category alias: s for reflns_shell 204s Target id: _model_site.cartn_xyz 204s Found explicit loop category alias: m for model_site 204s Target id: _cell.volume 204s Found explicit loop category alias: c for cell 204s Target id: _reflns.limit_max 204s Found explicit loop category alias: t for reflns 204s Target id: _cell.reciprocal_vector_b 204s Found explicit loop category alias: c for cell 204s Target id: _refln.a_calc 204s Target id: _atom_site.type_symbol 204s Target id: _atom_sites_cartn_transform.mat_31 204s Target id: _refine_diff.density_rms 204s Target id: _atom_site.fract_xyz 204s Found explicit loop category alias: a for atom_site 204s Target id: _atom_site_aniso.matrix_b 204s Found explicit loop category alias: a for atom_site_aniso 204s Target id: _exptl_crystal.colour 204s Target id: _reflns.limit_min 204s Found explicit loop category alias: t for reflns 204s Target id: _space_group_symop.t 204s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 206s 206s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 206s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 206s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 206s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 206s Keyed packet: ['O', '0', '15.999', '12'] 206s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 206s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 206s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 206s _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'] 206s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 206s All recursive calls will set allow_defaults to False 206s Recursion watch: call stack: ['_atom_type.radius_bond'] 206s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 206s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 206s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 206s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 206s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 206s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 206s Turning [0.74, 0.77, 0.37] into string 206s 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']} 206s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 206s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 206s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 206s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 206s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 206s Turning [0.74, 0.77, 0.37] into string 206s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 206s CIF_CORE3.0.06 is a DDLm dictionary 206s Import mode All applied to following frames 207s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 207s TEMPL_ATTR1.4.08 is a DDLm dictionary 207s Import mode All applied to following frames 207s [] 207s Loopable cats:[] 207s Expansion list:{} 207s Expansion cat/obj values: {} 207s Keys for categories{} 207s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 207s COM_VAL1.4.05 is a DDLm dictionary 207s Import mode All applied to following frames 207s [] 207s Loopable cats:[] 207s Expansion list:{} 207s Expansion cat/obj values: {} 207s Keys for categories{} 207s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 207s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 207s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 207s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 207s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 207s Doing full dictionary initialisation 207s Target id: geom_angle 207s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 207s dmin = ciffile['_geom.bond_distance_min'] 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for i in __loop_range1: 207s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for j in __loop_range2: 207s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 207s continue 207s 207s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 207s 207s d1 = numpy.linalg.norm( v1) 207s 207s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 207s continue 207s 207s 207s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 207s 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range3 = range(len(ciffile[__pycitems[0]])) 207s __loop_range3 = [a for a in __loop_range3 if a > j] 207s for k in __loop_range3: 207s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 207s continue 207s 207s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 207s 207s d2 = numpy.linalg.norm( v2) 207s 207s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 207s continue 207s 207s 207s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 207s 207s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 207s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 207s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 207s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 207s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 207s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 207s 207s 207s 207s 207s 207s 207s 207s 207s Target id: _model_site.radius_contact 207s Found explicit loop category alias: m for model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s Target id: _diffrn_reflns_transf_matrix.tij 207s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 207s Target id: _atom_site.site_symmetry_multiplicity 207s Found explicit loop category alias: a for atom_site 207s Target id: _diffrn_refln.hkl 207s Found explicit loop category alias: a for diffrn_refln 207s Target id: geom_torsion 207s Syntax error at position 1410, line 123472 token =, value = 207s Surrounding text: .atom_site_label_1 = m1.label 207s .atom_site_label_2 *= m2.label 207s .atom_site_label_3 = m3.label 207s 207s Syntax error in method for geom_torsion; leaving as is 207s ("", 'SyntaxError()') 207s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 207s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 207s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 207s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 207s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 207s tok = call_errorfunc(self.errorfunc, errtoken, self) 207s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 207s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 207s r = errorfunc(token) 207s ^^^^^^^^^^^^^^^^ 207s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 207s raise SyntaxError 207s None 207s Target id: _geom_hbond.angle_dha 207s Found explicit loop category alias: a for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _atom_type_scat.dispersion_imag 207s Found explicit loop category alias: q for atom_type_scat 207s Target id: _diffrn_standard_refln.hkl 207s Found explicit loop category alias: d for diffrn_standard_refln 207s Target id: _cell.convert_uij_to_betaij 207s Found explicit loop category alias: c for cell 207s Target id: _refln.f_meas_su 207s Target id: _diffrn_orient_matrix.ubij 207s Found explicit loop category alias: o for diffrn_orient_matrix 207s Target id: _refln.b_calc 207s Target id: _space_group.crystal_system 207s Target id: _atom_sites_cartn_transform.mat_21 207s Target id: _atom_type_scat.dispersion_real 207s Found explicit loop category alias: q for atom_type_scat 207s Target id: _space_group.multiplicity 207s Target id: _cell.reciprocal_length_a 207s Target id: _model_site.adp_matrix_beta 207s Found explicit loop category alias: m for model_site 207s Set sub_subject to atom_site 207s Set sub_subject to space_group_symop 207s Target id: _atom_sites_cartn_transform.mat_23 207s Target id: _model_site.fract_xyz 207s Found explicit loop category alias: m for model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _atom_type_scat.dispersion 207s Found explicit loop category alias: s for atom_type_scat 207s Target id: _atom_sites_cartn_transform.mat_33 207s Target id: _refln.f_calc 207s Target id: _cell.reciprocal_angle_beta 207s Found explicit loop category alias: c for cell 207s Target id: _geom_bond.distance 207s Found explicit loop category alias: b for geom_bond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _geom_hbond.distance_ha 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _refln.f_squared_meas 207s Target id: _refln.f_complex 207s Found explicit loop category alias: r for refln 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type_scat 207s Target id: _cell.vector_b 207s Target id: _atom_sites_fract_transform.vector 207s Found explicit loop category alias: t for atom_sites_fract_transform 207s Target id: _cell.reciprocal_vector_a 207s Found explicit loop category alias: c for cell 207s Target id: _cell.convert_uiso_to_uij 207s Found explicit loop category alias: c for cell 207s Target id: _cell.reciprocal_orthogonal_matrix 207s Target id: _cell.metric_tensor 207s Found explicit loop category alias: c for cell 207s Target id: _cell.orthogonal_matrix 207s Found explicit loop category alias: c for cell 207s Target id: _atom_sites_cartn_transform.matrix 207s Target id: _refln.hkl 207s Found explicit loop category alias: r for refln 207s Target id: _space_group_symop.seitz_matrix 207s Target id: _atom_sites_cartn_transform.mat_13 207s Target id: _atom_site_aniso.type_symbol 207s Target id: _atom_type.number_in_cell 207s Found explicit loop category alias: t for atom_type 207s Target id: _space_group_symop.id 207s Target id: _geom_hbond.distance_da 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _refln.f_squared_calc 207s Target id: _diffrn_orient_refln.hkl 207s Found explicit loop category alias: a for diffrn_orient_refln 207s Target id: _cell.reciprocal_length_c 207s Target id: _cell.reciprocal_vector_c 207s Found explicit loop category alias: c for cell 207s Target id: _cell.atomic_mass 207s Target id: _diffrn_reflns.limit_min 207s Found explicit loop category alias: t for diffrn_reflns 207s Target id: _exptl_crystal.density_diffrn 207s Target id: _refln.a_meas 207s Target id: _atom_site_aniso.matrix_u 207s Found explicit loop category alias: a for atom_site_aniso 207s Target id: _refln.f_meas 207s Target id: geom_contact 207s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 207s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 207s 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for __pi2 in __loop_range2: 207s if ciffile["_model_site.symop"][__pi2]!='1_555': 207s continue 207s 207s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 207s 207s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 207s 207s label = ciffile["_model_site.label"][__pi2] 207s 207s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_space_group_symop.id'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range3 = range(len(ciffile[__pycitems[0]])) 207s for ns in __loop_range3: 207s 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]) 207s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 207s tran = list( StarList([i,j,k])) 207s bxyz = drel_runtime.drel_add(axyz,tran) 207s 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 207s 207s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 207s 207s if dradc: 207s continue 207s 207s 207s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 207s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 207s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 207s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 207s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s 207s Target id: _atom_site.tensor_beta 207s Found explicit loop category alias: a for atom_site 207s Target id: _model_site.radius_bond 207s Found explicit loop category alias: m for model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s Target id: _cell.vector_c 207s Target id: _atom_type_scat.hi_ang_fox_coeffs 207s Found explicit loop category alias: t for atom_type_scat 207s Target id: _atom_site.cartn_xyz 207s Found explicit loop category alias: a for atom_site 207s Target id: _refln.b_meas 207s Target id: _refln.f_squared_meas_su 207s Target id: _cell.vector_a 207s Target id: _cell.reciprocal_angle_gamma 207s Found explicit loop category alias: c for cell 207s Target id: model_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_type 207s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 207s atomlist = list() 207s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_atom_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 207s 207s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 207s 207s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 207s 207s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 207s 207s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 207s 207s 207s molelist = list() 207s dmin = ciffile['_geom.bond_distance_min'] 207s m = 0 207s n = 0 207s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 207s if m1!=0: 207s continue 207s 207s m = drel_runtime.aug_add(m,1) 207s 207s n = drel_runtime.aug_add(n,1) 207s 207s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 207s 207s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 207s 207s while True: 207s connect = "no" 207s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 207s if m2!=m: 207s continue 207s 207s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 207s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_space_group_symop.id'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for ns in __loop_range2: 207s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 207s bxyz,tran = Closest( axyz,a2,ciffile) 207s 207s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 207s 207s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 207s 207s if d>dmin and d %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_atom_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for __pi1 in __loop_range1: 207s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 207s if type not in typelist: 207s typelist = drel_runtime.aug_append(typelist,type) 207s 207s 207s 207s for type in copy(typelist): 207s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 207s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 207s 207s 207s 207s Target id: _exptl_crystal.f_000 207s Target id: _geom_contact.distance 207s Found explicit loop category alias: c for geom_contact 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _model_site.adp_eigen_system 207s Target id: geom_bond 207s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 207s dmin = ciffile['_geom.bond_distance_min'] 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range1 = range(len(ciffile[__pycitems[0]])) 207s for i in __loop_range1: 207s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 207s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 207s print('names in cat = %s' % repr(__pyallitems)) 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('names in cat -> %s' % repr(__pycitems)) 207s if len(__pycitems)==0: 207s __pydummy = ciffile['_model_site.label'] 207s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 207s print('After category creation, names in cat ->' + repr(__pycitems)) 207s 207s __loop_range2 = range(len(ciffile[__pycitems[0]])) 207s for j in __loop_range2: 207s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 207s continue 207s 207s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 207s 207s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 207s continue 207s 207s 207s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 207s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 207s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 207s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 207s 207s 207s 207s 207s 207s 207s Target id: _atom_type.radius_contact 207s Target id: _refln.phase_calc 207s Target id: _refine_diff.density_max 207s Target id: _space_group_symop.r 207s Target id: _exptl_crystal_face.hkl 207s Found explicit loop category alias: f for exptl_crystal_face 207s Target id: _refine_ls.f_calc_precision 207s Target id: _cell.reciprocal_length_b 207s Target id: _diffrn_reflns.limit_max 207s Found explicit loop category alias: t for diffrn_reflns 207s Target id: _refln.sin_theta_over_lambda 207s Found explicit loop category alias: r for refln 207s Target id: _atom_sites_cartn_transform.mat_12 207s Target id: _refine_ls.r_factor_all 207s Target id: _refln.d_spacing 207s Target id: _cell.reciprocal_metric_tensor 207s Found explicit loop category alias: c for cell 207s Target id: _atom_type.key 207s Target id: _atom_sites_fract_transform.matrix 207s Found explicit loop category alias: a for atom_sites_fract_transform 207s Target id: _atom_type_scat.cromer_mann_coeffs 207s Found explicit loop category alias: t for atom_type_scat 207s Target id: _display_colour.rgb 207s Found explicit loop category alias: c for display_colour 207s Target id: _atom_sites_cartn_transform.vector 207s Target id: _refln.form_factor_table 207s Found explicit loop category alias: r for refln 207s Target id: _geom_hbond.distance_dh 207s Found explicit loop category alias: g for geom_hbond 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _geom_angle.value 207s Found explicit loop category alias: a for geom_angle 207s Found category used as item tag: subscribing 207s Set sub_subject to atom_site 207s Target id: _refine_diff.density_min 207s Target id: _atom_sites_cartn_transform.mat_22 207s Target id: _atom_sites_cartn_transform.mat_11 207s Target id: _model_site.type_symbol 207s Target id: _reflns_shell.d_res_limits 207s Found explicit loop category alias: s for reflns_shell 207s Target id: _model_site.cartn_xyz 207s Found explicit loop category alias: m for model_site 207s Target id: _cell.volume 207s Found explicit loop category alias: c for cell 207s Target id: _reflns.limit_max 207s Found explicit loop category alias: t for reflns 207s Target id: _cell.reciprocal_vector_b 207s Found explicit loop category alias: c for cell 207s Target id: _refln.a_calc 207s Target id: _atom_site.type_symbol 207s Target id: _atom_sites_cartn_transform.mat_31 207s Target id: _refine_diff.density_rms 207s Target id: _atom_site.fract_xyz 207s Found explicit loop category alias: a for atom_site 207s Target id: _atom_site_aniso.matrix_b 207s Found explicit loop category alias: a for atom_site_aniso 207s Target id: _exptl_crystal.colour 207s Target id: _reflns.limit_min 207s Found explicit loop category alias: t for reflns 207s Target id: _space_group_symop.t 207s Target id: _atom_sites_cartn_transform.mat_32 207s 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 }"] 207s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 207s 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 }'] 207s 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 }'] 207s 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 }"] 207s 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 }"] 208s 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 }'] 208s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 208s def SymKey (s,ciffile): 208s if s=='.': 208s n = 1 208s 208s else: 208s n = int( s[0]) 208s 208s SymKey = n 208s 208s 208s return SymKey 208s 208s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 208s def AtomType (s,ciffile): 208s m = len( s) 208s n = 1 208s 208s if m>1 and s[1] not in '0123456789': 208s n = 2 208s 208s 208s if m>2 and s[2] in '+-': 208s n = 3 208s 208s 208s if m>3 and s[3] in '+-': 208s n = 4 208s 208s 208s AtomType = s[0:n] 208s 208s 208s return AtomType 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 WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 208s def Closest (v,w,ciffile): 208s d = numpy.subtract(v,w) 208s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 208s 208s Closest = list( [drel_runtime.drel_add(v,t),t]) 208s 208s 208s return Closest 208s 208s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 208s def SymLat (s,ciffile): 208s if s[0]==' ': 208s v = StarList([5,5,5]) 208s 208s else: 208s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 208s 208s SymLat = numpy.subtract(v,5) 208s 208s 208s return SymLat 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 WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 208s def SeitzFromJones (j,ciffile): 208s joneschrs = "123456xyz/,+- " 208s 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') 208s 208s axis = 0 208s 208s sign = 1 208s 208s inum = 0 208s 208s for i in range(0,numpy.subtract(len( j),1)+1,1): 208s c = j[i] 208s if c not in joneschrs: 208s print( 'illegal char in symmetry xyz') 208s 208s 208s if c==' ': 208s continue 208s 208s 208s if c==',': 208s axis = drel_runtime.aug_add(axis,1) 208s inum = 0 208s 208s sign = 1 208s 208s 208s elif c=='+': 208s sign = drel_runtime.drel_dot(+1,1) 208s 208s elif c=='-': 208s sign = drel_runtime.drel_dot(-1,1) 208s 208s elif c=='x': 208s s[axis,0] = sign 208s 208s elif c=='y': 208s s[axis,1] = sign 208s 208s elif c=='z': 208s s[axis,2] = sign 208s 208s else: 208s if inum==0: 208s m = int( c) 208s 208s if inum==1 and c!='/': 208s print( 'illegal num in symmetry xyz') 208s 208s 208s if inum==2: 208s n = int( c) 208s if n==5: 208s print( 'illegal translation in symmetry xyz') 208s 208s 208s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 208s 208s sign = 1 208s 208s 208s 208s inum = drel_runtime.aug_add(inum,1) 208s 208s 208s 208s 208s 208s SeitzFromJones = s 208s 208s 208s return SeitzFromJones 208s 208s demo_dic0.1.1 is a DDLm dictionary 208s Import mode All applied to following frames 208s [] 208s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 208s Expansion list:{} 208s Expansion cat/obj values: {} 208s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 208s Doing full dictionary initialisation 208s Target id: _diffrn_scan.number_of_scanned_axes 208s Found explicit loop category alias: ds for diffrn_scan 208s Target id: _simple_array_axis.vector_convention2 208s Found explicit loop category alias: saa for simple_array_axis 208s Target id: diffrn_scan_simple_frames 208s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 208s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 208s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 208s __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)]]}) 208s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 208s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 208s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 208s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 208s __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))])]}) 208s 208s 208s 208s 208s Target id: _diffrn_detector.number_of_elements 208s Found explicit loop category alias: dd for diffrn_detector 208s Target id: _full_frame.scan_id 208s Target id: _axis.vector[1] 208s Target id: _diffrn_detector_element.key 208s Target id: _diffrn_scan.frame_id_start 208s Found explicit loop category alias: ds for diffrn_scan 208s Target id: _diffrn_scan.number_of_detectors 208s Target id: diffrn_scan_frame 208s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 208s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 208s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 208s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 208s 208s 208s 208s Target id: array_data 208s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 208s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 208s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 208s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 208s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 208s 208s 208s 208s 208s Target id: _full_frame.id 208s Target id: _axis.vector_convention2 208s Target id: _axis.offset 208s Target id: _diffrn_scan_frame.key 208s Target id: _diffrn_data_frame.key 208s Found explicit loop category alias: ddf for diffrn_data_frame 208s Target id: _full_frame.frame_id 208s Target id: _axis.vector 208s Target id: _simple_array_axis.offset_convention2 208s Found explicit loop category alias: saa for simple_array_axis 208s Target id: simple_array_axis 208s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 208s seen_sets = list() 208s seen_axes = list() 208s coupled_sets = list() 208s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 208s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 208s 208s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 208s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 208s 208s else: 208s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 208s 208s 208s 208s coupled_axes = list() 208s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 208s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 208s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 208s 208s 208s __pyallitems = {'_axis.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 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['_axis.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 __pi2 in __loop_range2: 208s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 208s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 208s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 208s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 208s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 208s 208s 208s 208s 208s Target id: _diffrn_detector_monolithic_element.key 208s Target id: _axis.key 208s Target id: _diffrn_scan_simple_frames.id 208s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 208s Target id: _diffrn_data_frame.detector_element_key 208s Target id: _diffrn_scan_axis.key 208s Target id: _scan_array_data.array_data 208s Found explicit loop category alias: sad for scan_array_data 208s Set sub_subject to diffrn_scan 208s Set sub_subject to diffrn_scan_frame 208s Set sub_subject to full_frame 208s Set sub_subject to array_data 208s Target id: simple_data_axis 208s Set sub_subject to diffrn_scan 208s Set sub_subject to full_frame 208s Set sub_subject to diffrn_scan_simple 208s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 208s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 208s for __pi1 in __loop_range1: 208s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 208s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 208s 208s frame_key = StarList([scan_id,one_frame_id]) 208s 208s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 208s 208s maxprec = 0 208s 208s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.precedence'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 208s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 208s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 208s precedence = ciffile["_array_structure_list.precedence"][__pi2] 208s 208s maxprec = max( StarList([maxprec,precedence])) 208s 208s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 208s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 208s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 208s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 208s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 208s 208s 208s 208s 208s 208s 208s 208s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 208s __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')]}) 208s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 208s 208s 208s 208s . 208s Target id: _array_structure_list.id 208s Target id: _diffrn_scan_simple.axis_id 208s Found explicit loop category alias: dss for diffrn_scan_simple 208s Target id: _axis.offset_convention2 208s Target id: _axis.vector[2] 208s Target id: _axis.vector[3] 208s Target id: _array_structure_list_axis.id 208s Target id: scan_array_data 208s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 208s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 208s 208s 208s 208s All recursive calls will set allow_defaults to False 208s Recursion watch: call stack: ['_diffrn_detector.id'] 208s Aliases for _diffrn_detector.id: [] 208s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 208s Source dataname set: {'id'} 208s Target dataname set: {'number_of_elements', 'diffrn_id', 'make', 'id', 'gain_setting', 'description', 'number_of_axes', 'layer_thickness'} 208s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 208s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 208s Adding _diffrn_detector.id, found pre-existing names: [] 208s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s 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']} 208s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 208s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 208s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 208s Turning [1] into string 208s 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']} 208s Fixing item order for [] 210s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 210s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 210s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 210s Turning [1] into string 210s q,r = ['ADSCQ210-SN457'] , [1] 210s CIF_CORE3.0.06 is a DDLm dictionary 210s Import mode All applied to following frames 210s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 210s TEMPL_ATTR1.4.08 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:[] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{} 210s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 210s COM_VAL1.4.05 is a DDLm dictionary 210s Import mode All applied to following frames 210s [] 210s Loopable cats:[] 210s Expansion list:{} 210s Expansion cat/obj values: {} 210s Keys for categories{} 210s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 210s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 210s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 210s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 210s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 210s Doing full dictionary initialisation 210s Target id: geom_angle 210s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 210s dmin = ciffile['_geom.bond_distance_min'] 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for i in __loop_range1: 210s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for j in __loop_range2: 210s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 210s continue 210s 210s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 210s 210s d1 = numpy.linalg.norm( v1) 210s 210s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 210s continue 210s 210s 210s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 210s 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range3 = range(len(ciffile[__pycitems[0]])) 210s __loop_range3 = [a for a in __loop_range3 if a > j] 210s for k in __loop_range3: 210s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 210s continue 210s 210s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 210s 210s d2 = numpy.linalg.norm( v2) 210s 210s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 210s continue 210s 210s 210s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 210s 210s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 210s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 210s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 210s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 210s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 210s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 210s 210s 210s 210s 210s 210s 210s 210s 210s Target id: _model_site.radius_contact 210s Found explicit loop category alias: m for model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s Target id: _diffrn_reflns_transf_matrix.tij 210s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 210s Target id: _atom_site.site_symmetry_multiplicity 210s Found explicit loop category alias: a for atom_site 210s Target id: _diffrn_refln.hkl 210s Found explicit loop category alias: a for diffrn_refln 210s Target id: geom_torsion 210s Syntax error at position 1410, line 130193 token =, value = 210s Surrounding text: .atom_site_label_1 = m1.label 210s .atom_site_label_2 *= m2.label 210s .atom_site_label_3 = m3.label 210s 210s Syntax error in method for geom_torsion; leaving as is 210s ("", 'SyntaxError()') 210s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 210s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 210s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 210s tok = call_errorfunc(self.errorfunc, errtoken, self) 210s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 210s r = errorfunc(token) 210s ^^^^^^^^^^^^^^^^ 210s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 210s raise SyntaxError 210s None 210s Target id: _geom_hbond.angle_dha 210s Found explicit loop category alias: a for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _atom_type_scat.dispersion_imag 210s Found explicit loop category alias: q for atom_type_scat 210s Target id: _diffrn_standard_refln.hkl 210s Found explicit loop category alias: d for diffrn_standard_refln 210s Target id: _cell.convert_uij_to_betaij 210s Found explicit loop category alias: c for cell 210s Target id: _refln.f_meas_su 210s Target id: _diffrn_orient_matrix.ubij 210s Found explicit loop category alias: o for diffrn_orient_matrix 210s Target id: _refln.b_calc 210s Target id: _space_group.crystal_system 210s Target id: _atom_sites_cartn_transform.mat_21 210s Target id: _atom_type_scat.dispersion_real 210s Found explicit loop category alias: q for atom_type_scat 210s Target id: _space_group.multiplicity 210s Target id: _cell.reciprocal_length_a 210s Target id: _model_site.adp_matrix_beta 210s Found explicit loop category alias: m for model_site 210s Set sub_subject to atom_site 210s Set sub_subject to space_group_symop 210s Target id: _atom_sites_cartn_transform.mat_23 210s Target id: _model_site.fract_xyz 210s Found explicit loop category alias: m for model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _atom_type_scat.dispersion 210s Found explicit loop category alias: s for atom_type_scat 210s Target id: _atom_sites_cartn_transform.mat_33 210s Target id: _refln.f_calc 210s Target id: _cell.reciprocal_angle_beta 210s Found explicit loop category alias: c for cell 210s Target id: _geom_bond.distance 210s Found explicit loop category alias: b for geom_bond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _geom_hbond.distance_ha 210s Found explicit loop category alias: g for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _refln.f_squared_meas 210s Target id: _refln.f_complex 210s Found explicit loop category alias: r for refln 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type_scat 210s Target id: _cell.vector_b 210s Target id: _atom_sites_fract_transform.vector 210s Found explicit loop category alias: t for atom_sites_fract_transform 210s Target id: _cell.reciprocal_vector_a 210s Found explicit loop category alias: c for cell 210s Target id: _cell.convert_uiso_to_uij 210s Found explicit loop category alias: c for cell 210s Target id: _cell.reciprocal_orthogonal_matrix 210s Target id: _cell.metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _cell.orthogonal_matrix 210s Found explicit loop category alias: c for cell 210s Target id: _atom_sites_cartn_transform.matrix 210s Target id: _refln.hkl 210s Found explicit loop category alias: r for refln 210s Target id: _space_group_symop.seitz_matrix 210s Target id: _atom_sites_cartn_transform.mat_13 210s Target id: _atom_site_aniso.type_symbol 210s Target id: _atom_type.number_in_cell 210s Found explicit loop category alias: t for atom_type 210s Target id: _space_group_symop.id 210s Target id: _geom_hbond.distance_da 210s Found explicit loop category alias: g for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _refln.f_squared_calc 210s Target id: _diffrn_orient_refln.hkl 210s Found explicit loop category alias: a for diffrn_orient_refln 210s Target id: _cell.reciprocal_length_c 210s Target id: _cell.reciprocal_vector_c 210s Found explicit loop category alias: c for cell 210s Target id: _cell.atomic_mass 210s Target id: _diffrn_reflns.limit_min 210s Found explicit loop category alias: t for diffrn_reflns 210s Target id: _exptl_crystal.density_diffrn 210s Target id: _refln.a_meas 210s Target id: _atom_site_aniso.matrix_u 210s Found explicit loop category alias: a for atom_site_aniso 210s Target id: _refln.f_meas 210s Target id: geom_contact 210s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 210s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 210s 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for __pi2 in __loop_range2: 210s if ciffile["_model_site.symop"][__pi2]!='1_555': 210s continue 210s 210s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 210s 210s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 210s 210s label = ciffile["_model_site.label"][__pi2] 210s 210s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_space_group_symop.id'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range3 = range(len(ciffile[__pycitems[0]])) 210s for ns in __loop_range3: 210s 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]) 210s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 210s tran = list( StarList([i,j,k])) 210s bxyz = drel_runtime.drel_add(axyz,tran) 210s 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 210s 210s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 210s 210s if dradc: 210s continue 210s 210s 210s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 210s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 210s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 210s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 210s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s 210s Target id: _atom_site.tensor_beta 210s Found explicit loop category alias: a for atom_site 210s Target id: _model_site.radius_bond 210s Found explicit loop category alias: m for model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s Target id: _cell.vector_c 210s Target id: _atom_type_scat.hi_ang_fox_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: _atom_site.cartn_xyz 210s Found explicit loop category alias: a for atom_site 210s Target id: _refln.b_meas 210s Target id: _refln.f_squared_meas_su 210s Target id: _cell.vector_a 210s Target id: _cell.reciprocal_angle_gamma 210s Found explicit loop category alias: c for cell 210s Target id: model_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_type 210s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 210s atomlist = list() 210s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_atom_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 210s 210s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 210s 210s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 210s 210s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 210s 210s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 210s 210s 210s molelist = list() 210s dmin = ciffile['_geom.bond_distance_min'] 210s m = 0 210s n = 0 210s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 210s if m1!=0: 210s continue 210s 210s m = drel_runtime.aug_add(m,1) 210s 210s n = drel_runtime.aug_add(n,1) 210s 210s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 210s 210s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 210s 210s while True: 210s connect = "no" 210s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 210s if m2!=m: 210s continue 210s 210s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 210s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_space_group_symop.id'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for ns in __loop_range2: 210s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 210s bxyz,tran = Closest( axyz,a2,ciffile) 210s 210s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 210s 210s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 210s 210s if d>dmin and d %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_atom_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for __pi1 in __loop_range1: 210s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 210s if type not in typelist: 210s typelist = drel_runtime.aug_append(typelist,type) 210s 210s 210s 210s for type in copy(typelist): 210s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 210s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 210s 210s 210s 210s Target id: _exptl_crystal.f_000 210s Target id: _geom_contact.distance 210s Found explicit loop category alias: c for geom_contact 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _model_site.adp_eigen_system 210s Target id: geom_bond 210s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 210s dmin = ciffile['_geom.bond_distance_min'] 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range1 = range(len(ciffile[__pycitems[0]])) 210s for i in __loop_range1: 210s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 210s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 210s print('names in cat = %s' % repr(__pyallitems)) 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('names in cat -> %s' % repr(__pycitems)) 210s if len(__pycitems)==0: 210s __pydummy = ciffile['_model_site.label'] 210s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 210s print('After category creation, names in cat ->' + repr(__pycitems)) 210s 210s __loop_range2 = range(len(ciffile[__pycitems[0]])) 210s for j in __loop_range2: 210s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 210s continue 210s 210s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 210s 210s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 210s continue 210s 210s 210s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 210s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 210s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 210s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 210s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 210s 210s 210s 210s 210s 210s 210s Target id: _atom_type.radius_contact 210s Target id: _refln.phase_calc 210s Target id: _refine_diff.density_max 210s Target id: _space_group_symop.r 210s Target id: _exptl_crystal_face.hkl 210s Found explicit loop category alias: f for exptl_crystal_face 210s Target id: _refine_ls.f_calc_precision 210s Target id: _cell.reciprocal_length_b 210s Target id: _diffrn_reflns.limit_max 210s Found explicit loop category alias: t for diffrn_reflns 210s Target id: _refln.sin_theta_over_lambda 210s Found explicit loop category alias: r for refln 210s Target id: _atom_sites_cartn_transform.mat_12 210s Target id: _refine_ls.r_factor_all 210s Target id: _refln.d_spacing 210s Target id: _cell.reciprocal_metric_tensor 210s Found explicit loop category alias: c for cell 210s Target id: _atom_type.key 210s Target id: _atom_sites_fract_transform.matrix 210s Found explicit loop category alias: a for atom_sites_fract_transform 210s Target id: _atom_type_scat.cromer_mann_coeffs 210s Found explicit loop category alias: t for atom_type_scat 210s Target id: _display_colour.rgb 210s Found explicit loop category alias: c for display_colour 210s Target id: _atom_sites_cartn_transform.vector 210s Target id: _refln.form_factor_table 210s Found explicit loop category alias: r for refln 210s Target id: _geom_hbond.distance_dh 210s Found explicit loop category alias: g for geom_hbond 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _geom_angle.value 210s Found explicit loop category alias: a for geom_angle 210s Found category used as item tag: subscribing 210s Set sub_subject to atom_site 210s Target id: _refine_diff.density_min 210s Target id: _atom_sites_cartn_transform.mat_22 210s Target id: _atom_sites_cartn_transform.mat_11 210s Target id: _model_site.type_symbol 210s Target id: _reflns_shell.d_res_limits 211s Found explicit loop category alias: s for reflns_shell 211s Target id: _model_site.cartn_xyz 211s Found explicit loop category alias: m for model_site 211s Target id: _cell.volume 211s Found explicit loop category alias: c for cell 211s Target id: _reflns.limit_max 211s Found explicit loop category alias: t for reflns 211s Target id: _cell.reciprocal_vector_b 211s Found explicit loop category alias: c for cell 211s Target id: _refln.a_calc 211s Target id: _atom_site.type_symbol 211s Target id: _atom_sites_cartn_transform.mat_31 211s Target id: _refine_diff.density_rms 211s Target id: _atom_site.fract_xyz 211s Found explicit loop category alias: a for atom_site 211s Target id: _atom_site_aniso.matrix_b 211s Found explicit loop category alias: a for atom_site_aniso 211s Target id: _exptl_crystal.colour 211s Target id: _reflns.limit_min 211s Found explicit loop category alias: t for reflns 211s Target id: _space_group_symop.t 211s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 demo_dic0.1.1 is a DDLm dictionary 211s Import mode All applied to following frames 211s [] 211s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 211s Expansion list:{} 211s Expansion cat/obj values: {} 211s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 211s Doing full dictionary initialisation 211s Target id: _diffrn_scan.number_of_scanned_axes 211s Found explicit loop category alias: ds for diffrn_scan 211s Target id: _simple_array_axis.vector_convention2 211s Found explicit loop category alias: saa for simple_array_axis 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_detector.number_of_elements 211s Found explicit loop category alias: dd for diffrn_detector 211s Target id: _full_frame.scan_id 211s Target id: _axis.vector[1] 211s Target id: _diffrn_detector_element.key 211s Target id: _diffrn_scan.frame_id_start 211s Found explicit loop category alias: ds for diffrn_scan 211s Target id: _diffrn_scan.number_of_detectors 211s Target id: diffrn_scan_frame 211s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 211s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 211s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 211s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 211s 211s 211s 211s Target id: array_data 211s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 211s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 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['_diffrn_scan_simple_frames.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 __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 211s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 211s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 211s 211s 211s 211s 211s Target id: _full_frame.id 211s Target id: _axis.vector_convention2 211s Target id: _axis.offset 211s Target id: _diffrn_scan_frame.key 211s Target id: _diffrn_data_frame.key 211s Found explicit loop category alias: ddf for diffrn_data_frame 211s Target id: _full_frame.frame_id 211s Target id: _axis.vector 211s Target id: _simple_array_axis.offset_convention2 211s Found explicit loop category alias: saa for simple_array_axis 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 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 211s 211s Target id: _diffrn_detector_monolithic_element.key 211s Target id: _axis.key 211s Target id: _diffrn_scan_simple_frames.id 211s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 211s Target id: _diffrn_data_frame.detector_element_key 211s Target id: _diffrn_scan_axis.key 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: 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.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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: _array_structure_list.id 211s Target id: _diffrn_scan_simple.axis_id 211s Found explicit loop category alias: dss for diffrn_scan_simple 211s Target id: _axis.offset_convention2 211s Target id: _axis.vector[2] 211s Target id: _axis.vector[3] 211s Target id: _array_structure_list_axis.id 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 All recursive calls will set allow_defaults to False 211s Recursion watch: call stack: ['_axis.key'] 211s Aliases for _axis.key: [] 211s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 211s Source dataname set: {'offset', 'type', 'id', 'vector'} 211s Target dataname set: {'offset_2', 'id', 'offset', 'depends_on', 'rotation_axis', 'type', 'vector_2', 'system', 'offset_1', 'offset_3', 'vector_convention2', 'vector', 'vector_1', 'equipment_component', 'offset_convention2', 'equipment', 'vector_3', 'key', 'rotation'} 211s Projecting through following datanames from goniometer_axis to axis{'offset', 'type', 'vector'} 211s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 211s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 211s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 211s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 211s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 211s Source dataname set: {'vector_convention2', 'id', 'vector', 'offset', 'type'} 211s Target dataname set: {'offset_2', 'id', 'offset', 'depends_on', 'rotation_axis', 'type', 'vector_2', 'system', 'offset_1', 'offset_3', 'vector_convention2', 'vector', 'vector_1', 'equipment_component', 'offset_convention2', 'equipment', 'vector_3', 'key', 'rotation'} 211s Projecting through following datanames from detector_axis to axis{'vector_convention2', 'vector', 'offset', 'type'} 211s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 211s Aliases for _detector_axis.vector_convention2: [] 211s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 211s _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']] 211s _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']] 211s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 211s _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']] 211s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 211s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 211s Reverse filter: Updating _axis.type: was ['rotation'] 211s _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']] 211s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 211s Adding _axis.key, found pre-existing names: [] 211s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 211s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 211s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 211s 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']} 211s Adding _axis.offset, found pre-existing names: ['_axis.key'] 211s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 211s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 211s 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.offset']} 211s Adding _axis.type, found pre-existing names: ['_axis.offset', '_axis.key'] 211s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 211s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 211s 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.offset', '_axis.type']} 211s Adding _axis.vector, found pre-existing names: ['_axis.offset', '_axis.key', '_axis.type'] 211s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 211s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 211s 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.offset', '_axis.type', '_axis.vector']} 211s Adding _axis.equipment, found pre-existing names: ['_axis.offset', '_axis.vector', '_axis.key', '_axis.type'] 211s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 211s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 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: ['_axis.key', '_axis.offset', '_axis.type', '_axis.vector', '_axis.equipment']}. 213s Fixing item order for ['_axis.key'] 213s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 213s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 213s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 213s CIF_CORE3.0.06 is a DDLm dictionary 213s Import mode All applied to following frames 213s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 213s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 213s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 213s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 213s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 213s Doing full dictionary initialisation 213s Target id: geom_angle 213s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 213s dmin = ciffile['_geom.bond_distance_min'] 213s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range1 = range(len(ciffile[__pycitems[0]])) 213s for i in __loop_range1: 213s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 213s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range2 = range(len(ciffile[__pycitems[0]])) 213s for j in __loop_range2: 213s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 213s continue 213s 213s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 213s 213s d1 = numpy.linalg.norm( v1) 213s 213s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 213s continue 213s 213s 213s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 213s 213s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 213s print('names in cat = %s' % repr(__pyallitems)) 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('names in cat -> %s' % repr(__pycitems)) 213s if len(__pycitems)==0: 213s __pydummy = ciffile['_model_site.label'] 213s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 213s print('After category creation, names in cat ->' + repr(__pycitems)) 213s 213s __loop_range3 = range(len(ciffile[__pycitems[0]])) 213s __loop_range3 = [a for a in __loop_range3 if a > j] 213s for k in __loop_range3: 213s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 213s continue 213s 213s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 213s 213s d2 = numpy.linalg.norm( v2) 213s 213s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 213s continue 213s 213s 213s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 213s 213s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 213s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 213s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 213s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 213s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 213s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 213s 213s 213s 213s 213s 213s 213s 214s 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: _diffrn_reflns_transf_matrix.tij 214s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 214s Target id: _atom_site.site_symmetry_multiplicity 214s Found explicit loop category alias: a for atom_site 214s Target id: _diffrn_refln.hkl 214s Found explicit loop category alias: a for diffrn_refln 214s Target id: geom_torsion 214s Syntax error at position 1410, line 136914 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: _geom_hbond.angle_dha 214s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 214s Found explicit loop category alias: d for diffrn_standard_refln 214s Target id: _cell.convert_uij_to_betaij 214s Found explicit loop category alias: c for cell 214s Target id: _refln.f_meas_su 214s Target id: _diffrn_orient_matrix.ubij 214s Found explicit loop category alias: o for diffrn_orient_matrix 214s Target id: _refln.b_calc 214s Target id: _space_group.crystal_system 214s Target id: _atom_sites_cartn_transform.mat_21 214s Target id: _atom_type_scat.dispersion_real 214s Found explicit loop category alias: q for atom_type_scat 214s Target id: _space_group.multiplicity 214s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 214s Target id: _model_site.fract_xyz 214s Found explicit loop category alias: m for model_site 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_site 214s Target id: _atom_type_scat.dispersion 214s Found explicit loop category alias: s for atom_type_scat 214s Target id: _atom_sites_cartn_transform.mat_33 214s Target id: _refln.f_calc 214s Target id: _cell.reciprocal_angle_beta 214s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 214s Target id: _refln.f_complex 214s Found explicit loop category alias: r for refln 214s Found category used as item tag: subscribing 214s Set sub_subject to atom_type_scat 214s Target id: _cell.vector_b 214s Target id: _atom_sites_fract_transform.vector 214s Found explicit loop category alias: t for atom_sites_fract_transform 214s Target id: _cell.reciprocal_vector_a 214s Found explicit loop category alias: c for cell 214s Target id: _cell.convert_uiso_to_uij 214s Found explicit loop category alias: c for cell 214s Target id: _cell.reciprocal_orthogonal_matrix 214s Target id: _cell.metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _cell.orthogonal_matrix 214s Found explicit loop category alias: c for cell 214s Target id: _atom_sites_cartn_transform.matrix 214s Target id: _refln.hkl 214s Found explicit loop category alias: r for refln 214s Target id: _space_group_symop.seitz_matrix 214s Target id: _atom_sites_cartn_transform.mat_13 214s Target id: _atom_site_aniso.type_symbol 214s Target id: _atom_type.number_in_cell 214s Found explicit loop category alias: t for atom_type 214s Target id: _space_group_symop.id 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: _refln.f_squared_calc 214s Target id: _diffrn_orient_refln.hkl 214s Found explicit loop category alias: a for diffrn_orient_refln 214s Target id: _cell.reciprocal_length_c 214s Target id: _cell.reciprocal_vector_c 214s Found explicit loop category alias: c for cell 214s Target id: _cell.atomic_mass 214s Target id: _diffrn_reflns.limit_min 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _exptl_crystal.density_diffrn 214s Target id: _refln.a_meas 214s Target id: _atom_site_aniso.matrix_u 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _refln.f_meas 214s Target id: geom_contact 214s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 214s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 214s Found explicit loop category alias: a for atom_site 214s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _refln.b_meas 214s Target id: _refln.f_squared_meas_su 214s Target id: _cell.vector_a 214s Target id: _cell.reciprocal_angle_gamma 214s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 214s Target id: _refln.phase_calc 214s Target id: _refine_diff.density_max 214s Target id: _space_group_symop.r 214s Target id: _exptl_crystal_face.hkl 214s Found explicit loop category alias: f for exptl_crystal_face 214s Target id: _refine_ls.f_calc_precision 214s Target id: _cell.reciprocal_length_b 214s Target id: _diffrn_reflns.limit_max 214s Found explicit loop category alias: t for diffrn_reflns 214s Target id: _refln.sin_theta_over_lambda 214s Found explicit loop category alias: r for refln 214s Target id: _atom_sites_cartn_transform.mat_12 214s Target id: _refine_ls.r_factor_all 214s Target id: _refln.d_spacing 214s Target id: _cell.reciprocal_metric_tensor 214s Found explicit loop category alias: c for cell 214s Target id: _atom_type.key 214s Target id: _atom_sites_fract_transform.matrix 214s Found explicit loop category alias: a for atom_sites_fract_transform 214s Target id: _atom_type_scat.cromer_mann_coeffs 214s Found explicit loop category alias: t for atom_type_scat 214s Target id: _display_colour.rgb 214s Found explicit loop category alias: c for display_colour 214s Target id: _atom_sites_cartn_transform.vector 214s Target id: _refln.form_factor_table 214s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 214s Target id: _atom_sites_cartn_transform.mat_22 214s Target id: _atom_sites_cartn_transform.mat_11 214s Target id: _model_site.type_symbol 214s Target id: _reflns_shell.d_res_limits 214s Found explicit loop category alias: s for reflns_shell 214s Target id: _model_site.cartn_xyz 214s Found explicit loop category alias: m for model_site 214s Target id: _cell.volume 214s Found explicit loop category alias: c for cell 214s Target id: _reflns.limit_max 214s Found explicit loop category alias: t for reflns 214s Target id: _cell.reciprocal_vector_b 214s Found explicit loop category alias: c for cell 214s Target id: _refln.a_calc 214s Target id: _atom_site.type_symbol 214s Target id: _atom_sites_cartn_transform.mat_31 214s Target id: _refine_diff.density_rms 214s Target id: _atom_site.fract_xyz 214s Found explicit loop category alias: a for atom_site 214s Target id: _atom_site_aniso.matrix_b 214s Found explicit loop category alias: a for atom_site_aniso 214s Target id: _exptl_crystal.colour 214s Target id: _reflns.limit_min 214s Found explicit loop category alias: t for reflns 214s Target id: _space_group_symop.t 214s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 demo_dic0.1.1 is a DDLm dictionary 214s Import mode All applied to following frames 214s [] 214s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 214s Expansion list:{} 214s Expansion cat/obj values: {} 214s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 214s Doing full dictionary initialisation 214s Target id: _diffrn_scan.number_of_scanned_axes 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: _simple_array_axis.vector_convention2 214s Found explicit loop category alias: saa for simple_array_axis 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_detector.number_of_elements 214s Found explicit loop category alias: dd for diffrn_detector 214s Target id: _full_frame.scan_id 214s Target id: _axis.vector[1] 214s Target id: _diffrn_detector_element.key 214s Target id: _diffrn_scan.frame_id_start 214s Found explicit loop category alias: ds for diffrn_scan 214s Target id: _diffrn_scan.number_of_detectors 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: 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.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 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: _full_frame.id 214s Target id: _axis.vector_convention2 214s Target id: _axis.offset 214s Target id: _diffrn_scan_frame.key 214s Target id: _diffrn_data_frame.key 214s Found explicit loop category alias: ddf for diffrn_data_frame 214s Target id: _full_frame.frame_id 214s Target id: _axis.vector 214s Target id: _simple_array_axis.offset_convention2 214s Found explicit loop category alias: saa for simple_array_axis 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 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_detector_monolithic_element.key 214s Target id: _axis.key 214s Target id: _diffrn_scan_simple_frames.id 214s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 214s Target id: _diffrn_data_frame.detector_element_key 214s Target id: _diffrn_scan_axis.key 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: 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.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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: _array_structure_list.id 214s Target id: _diffrn_scan_simple.axis_id 214s Found explicit loop category alias: dss for diffrn_scan_simple 214s Target id: _axis.offset_convention2 214s Target id: _axis.vector[2] 214s Target id: _axis.vector[3] 214s Target id: _array_structure_list_axis.id 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 All recursive calls will set allow_defaults to False 214s Recursion watch: call stack: ['_diffrn_data_frame.key'] 214s Aliases for _diffrn_data_frame.key: [] 214s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 214s Using _full_frame.id to populate _diffrn_data_frame.key 214s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 214s Source dataname set: {'detector_element_key', 'id', 'scan_id', 'binary_id', 'detector_element_id', 'frame_id', 'array_id'} 214s Target dataname set: {'details', 'detector_element_key', 'center_fast', 'id', 'scan_id', 'key', 'binary_id', 'detector_element_id', 'center_units', 'detector_id', 'array_section_id', 'center_slow', 'array_id'} 214s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'binary_id', 'detector_element_id', 'array_id'} 214s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 214s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 214s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 214s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 214s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 214s Adding _diffrn_data_frame.key, found pre-existing names: [] 214s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 214s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 214s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 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: ['_diffrn_data_frame.key']} 214s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 214s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 214s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 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: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']} 214s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 214s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 214s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 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: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']}. 216s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 216s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 216s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 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: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id']} 216s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id'] 216s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 216s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 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: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 216s Fixing item order for ['_diffrn_data_frame.key'] 216s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 216s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 216s CIF_CORE3.0.06 is a DDLm dictionary 216s Import mode All applied to following frames 216s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 216s TEMPL_ATTR1.4.08 is a DDLm dictionary 216s Import mode All applied to following frames 216s [] 216s Loopable cats:[] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{} 216s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 216s COM_VAL1.4.05 is a DDLm dictionary 216s Import mode All applied to following frames 216s [] 216s Loopable cats:[] 216s Expansion list:{} 216s Expansion cat/obj values: {} 216s Keys for categories{} 216s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 216s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 216s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 216s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 217s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 217s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 217s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 217s Target id: _atom_site.site_symmetry_multiplicity 217s Found explicit loop category alias: a for atom_site 217s Target id: _diffrn_refln.hkl 217s Found explicit loop category alias: a for diffrn_refln 217s Target id: geom_torsion 217s Syntax error at position 1410, line 143635 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: _geom_hbond.angle_dha 217s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 217s Found explicit loop category alias: d for diffrn_standard_refln 217s Target id: _cell.convert_uij_to_betaij 217s Found explicit loop category alias: c for cell 217s Target id: _refln.f_meas_su 217s Target id: _diffrn_orient_matrix.ubij 217s Found explicit loop category alias: o for diffrn_orient_matrix 217s Target id: _refln.b_calc 217s Target id: _space_group.crystal_system 217s Target id: _atom_sites_cartn_transform.mat_21 217s Target id: _atom_type_scat.dispersion_real 217s Found explicit loop category alias: q for atom_type_scat 217s Target id: _space_group.multiplicity 217s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 217s Target id: _model_site.fract_xyz 217s Found explicit loop category alias: m for model_site 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_site 217s Target id: _atom_type_scat.dispersion 217s Found explicit loop category alias: s for atom_type_scat 217s Target id: _atom_sites_cartn_transform.mat_33 217s Target id: _refln.f_calc 217s Target id: _cell.reciprocal_angle_beta 217s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 217s Target id: _refln.f_complex 217s Found explicit loop category alias: r for refln 217s Found category used as item tag: subscribing 217s Set sub_subject to atom_type_scat 217s Target id: _cell.vector_b 217s Target id: _atom_sites_fract_transform.vector 217s Found explicit loop category alias: t for atom_sites_fract_transform 217s Target id: _cell.reciprocal_vector_a 217s Found explicit loop category alias: c for cell 217s Target id: _cell.convert_uiso_to_uij 217s Found explicit loop category alias: c for cell 217s Target id: _cell.reciprocal_orthogonal_matrix 217s Target id: _cell.metric_tensor 217s Found explicit loop category alias: c for cell 217s Target id: _cell.orthogonal_matrix 217s Found explicit loop category alias: c for cell 217s Target id: _atom_sites_cartn_transform.matrix 217s Target id: _refln.hkl 217s Found explicit loop category alias: r for refln 217s Target id: _space_group_symop.seitz_matrix 217s Target id: _atom_sites_cartn_transform.mat_13 217s Target id: _atom_site_aniso.type_symbol 217s Target id: _atom_type.number_in_cell 217s Found explicit loop category alias: t for atom_type 217s Target id: _space_group_symop.id 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: _refln.f_squared_calc 217s Target id: _diffrn_orient_refln.hkl 217s Found explicit loop category alias: a for diffrn_orient_refln 217s Target id: _cell.reciprocal_length_c 217s Target id: _cell.reciprocal_vector_c 217s Found explicit loop category alias: c for cell 217s Target id: _cell.atomic_mass 217s Target id: _diffrn_reflns.limit_min 217s Found explicit loop category alias: t for diffrn_reflns 217s Target id: _exptl_crystal.density_diffrn 217s Target id: _refln.a_meas 217s Target id: _atom_site_aniso.matrix_u 217s Found explicit loop category alias: a for atom_site_aniso 217s Target id: _refln.f_meas 217s Target id: geom_contact 217s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 217s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 217s Found explicit loop category alias: a for atom_site 217s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _refln.b_meas 217s Target id: _refln.f_squared_meas_su 217s Target id: _cell.vector_a 217s Target id: _cell.reciprocal_angle_gamma 217s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 217s Target id: _refln.phase_calc 217s Target id: _refine_diff.density_max 217s Target id: _space_group_symop.r 217s Target id: _exptl_crystal_face.hkl 217s Found explicit loop category alias: f for exptl_crystal_face 217s Target id: _refine_ls.f_calc_precision 217s Target id: _cell.reciprocal_length_b 217s Target id: _diffrn_reflns.limit_max 217s Found explicit loop category alias: t for diffrn_reflns 217s Target id: _refln.sin_theta_over_lambda 217s Found explicit loop category alias: r for refln 217s Target id: _atom_sites_cartn_transform.mat_12 217s Target id: _refine_ls.r_factor_all 217s Target id: _refln.d_spacing 217s Target id: _cell.reciprocal_metric_tensor 217s Found explicit loop category alias: c for cell 217s Target id: _atom_type.key 217s Target id: _atom_sites_fract_transform.matrix 217s Found explicit loop category alias: a for atom_sites_fract_transform 217s Target id: _atom_type_scat.cromer_mann_coeffs 217s Found explicit loop category alias: t for atom_type_scat 217s Target id: _display_colour.rgb 217s Found explicit loop category alias: c for display_colour 217s Target id: _atom_sites_cartn_transform.vector 217s Target id: _refln.form_factor_table 217s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 217s Target id: _atom_sites_cartn_transform.mat_22 217s Target id: _atom_sites_cartn_transform.mat_11 217s Target id: _model_site.type_symbol 217s Target id: _reflns_shell.d_res_limits 217s Found explicit loop category alias: s for reflns_shell 217s Target id: _model_site.cartn_xyz 217s Found explicit loop category alias: m for model_site 217s Target id: _cell.volume 217s Found explicit loop category alias: c for cell 217s Target id: _reflns.limit_max 217s Found explicit loop category alias: t for reflns 217s Target id: _cell.reciprocal_vector_b 217s Found explicit loop category alias: c for cell 217s Target id: _refln.a_calc 217s Target id: _atom_site.type_symbol 217s Target id: _atom_sites_cartn_transform.mat_31 217s Target id: _refine_diff.density_rms 217s Target id: _atom_site.fract_xyz 217s Found explicit loop category alias: a for atom_site 217s Target id: _atom_site_aniso.matrix_b 217s Found explicit loop category alias: a for atom_site_aniso 217s Target id: _exptl_crystal.colour 217s Target id: _reflns.limit_min 217s Found explicit loop category alias: t for reflns 217s Target id: _space_group_symop.t 217s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 demo_dic0.1.1 is a DDLm dictionary 217s Import mode All applied to following frames 217s [] 217s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 217s Expansion list:{} 217s Expansion cat/obj values: {} 217s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 217s Doing full dictionary initialisation 217s Target id: _diffrn_scan.number_of_scanned_axes 217s Found explicit loop category alias: ds for diffrn_scan 217s Target id: _simple_array_axis.vector_convention2 217s Found explicit loop category alias: saa for simple_array_axis 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_detector.number_of_elements 217s Found explicit loop category alias: dd for diffrn_detector 217s Target id: _full_frame.scan_id 217s Target id: _axis.vector[1] 217s Target id: _diffrn_detector_element.key 217s Target id: _diffrn_scan.frame_id_start 217s Found explicit loop category alias: ds for diffrn_scan 217s Target id: _diffrn_scan.number_of_detectors 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: 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.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 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: _full_frame.id 217s Target id: _axis.vector_convention2 217s Target id: _axis.offset 217s Target id: _diffrn_scan_frame.key 217s Target id: _diffrn_data_frame.key 217s Found explicit loop category alias: ddf for diffrn_data_frame 217s Target id: _full_frame.frame_id 217s Target id: _axis.vector 217s Target id: _simple_array_axis.offset_convention2 217s Found explicit loop category alias: saa for simple_array_axis 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 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_detector_monolithic_element.key 217s Target id: _axis.key 217s Target id: _diffrn_scan_simple_frames.id 217s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 217s Target id: _diffrn_data_frame.detector_element_key 217s Target id: _diffrn_scan_axis.key 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: 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.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_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.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 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 218s 218s Target id: _array_structure_list.id 218s Target id: _diffrn_scan_simple.axis_id 218s Found explicit loop category alias: dss for diffrn_scan_simple 218s Target id: _axis.offset_convention2 218s Target id: _axis.vector[2] 218s Target id: _axis.vector[3] 218s Target id: _array_structure_list_axis.id 218s Target id: scan_array_data 218s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 218s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 218s print('names in cat = %s' % repr(__pyallitems)) 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('names in cat -> %s' % repr(__pycitems)) 218s if len(__pycitems)==0: 218s __pydummy = ciffile['_'] 218s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 218s print('After category creation, names in cat ->' + repr(__pycitems)) 218s 218s __loop_range1 = range(len(ciffile[__pycitems[0]])) 218s for __pi1 in __loop_range1: 218s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 218s 218s 218s 218s All recursive calls will set allow_defaults to False 218s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 218s Aliases for _diffrn_data_frame.binary_id: [] 218s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 218s Using _full_frame.id to populate _diffrn_data_frame.key 218s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s Source dataname set: {'detector_element_key', 'id', 'scan_id', 'binary_id', 'detector_element_id', 'frame_id', 'array_id'} 218s Target dataname set: {'details', 'detector_element_key', 'center_fast', 'id', 'scan_id', 'key', 'binary_id', 'detector_element_id', 'center_units', 'detector_id', 'array_section_id', 'center_slow', 'array_id'} 218s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'binary_id', 'detector_element_id', 'array_id'} 218s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 218s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 218s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 218s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 218s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 218s Adding _diffrn_data_frame.key, found pre-existing names: [] 218s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s 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']} 218s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 218s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 218s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id']}. 218s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 218s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 218s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 218s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id']} 218s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 218s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 218s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 218s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id']} 218s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id'] 218s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 218s _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.scan_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 220s Fixing item order for ['_diffrn_data_frame.key'] 220s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 220s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 220s CIF_CORE3.0.06 is a DDLm dictionary 220s Import mode All applied to following frames 220s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 220s TEMPL_ATTR1.4.08 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 220s COM_VAL1.4.05 is a DDLm dictionary 220s Import mode All applied to following frames 220s [] 220s Loopable cats:[] 220s Expansion list:{} 220s Expansion cat/obj values: {} 220s Keys for categories{} 220s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 220s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 220s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 220s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 220s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 220s Doing full dictionary initialisation 220s Target id: geom_angle 220s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 220s dmin = ciffile['_geom.bond_distance_min'] 220s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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_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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _model_site.radius_contact 220s Found explicit loop category alias: m for model_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_type 220s Target id: _diffrn_reflns_transf_matrix.tij 220s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 220s Target id: _atom_site.site_symmetry_multiplicity 220s Found explicit loop category alias: a for atom_site 220s Target id: _diffrn_refln.hkl 220s Found explicit loop category alias: a for diffrn_refln 220s Target id: geom_torsion 220s Syntax error at position 1410, line 150356 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: _geom_hbond.angle_dha 220s Found explicit loop category alias: a for geom_hbond 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _atom_type_scat.dispersion_imag 220s Found explicit loop category alias: q for atom_type_scat 220s Target id: _diffrn_standard_refln.hkl 220s Found explicit loop category alias: d for diffrn_standard_refln 220s Target id: _cell.convert_uij_to_betaij 220s Found explicit loop category alias: c for cell 220s Target id: _refln.f_meas_su 220s Target id: _diffrn_orient_matrix.ubij 220s Found explicit loop category alias: o for diffrn_orient_matrix 220s Target id: _refln.b_calc 220s Target id: _space_group.crystal_system 220s Target id: _atom_sites_cartn_transform.mat_21 220s Target id: _atom_type_scat.dispersion_real 220s Found explicit loop category alias: q for atom_type_scat 220s Target id: _space_group.multiplicity 220s Target id: _cell.reciprocal_length_a 220s Target id: _model_site.adp_matrix_beta 220s Found explicit loop category alias: m for model_site 220s Set sub_subject to atom_site 220s Set sub_subject to space_group_symop 220s Target id: _atom_sites_cartn_transform.mat_23 220s Target id: _model_site.fract_xyz 220s Found explicit loop category alias: m for model_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _atom_type_scat.dispersion 220s Found explicit loop category alias: s for atom_type_scat 220s Target id: _atom_sites_cartn_transform.mat_33 220s Target id: _refln.f_calc 220s Target id: _cell.reciprocal_angle_beta 220s Found explicit loop category alias: c for cell 220s Target id: _geom_bond.distance 220s Found explicit loop category alias: b for geom_bond 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _geom_hbond.distance_ha 220s Found explicit loop category alias: g for geom_hbond 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _refln.f_squared_meas 220s Target id: _refln.f_complex 220s Found explicit loop category alias: r for refln 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_type_scat 220s Target id: _cell.vector_b 220s Target id: _atom_sites_fract_transform.vector 220s Found explicit loop category alias: t for atom_sites_fract_transform 220s Target id: _cell.reciprocal_vector_a 220s Found explicit loop category alias: c for cell 220s Target id: _cell.convert_uiso_to_uij 220s Found explicit loop category alias: c for cell 220s Target id: _cell.reciprocal_orthogonal_matrix 220s Target id: _cell.metric_tensor 220s Found explicit loop category alias: c for cell 220s Target id: _cell.orthogonal_matrix 220s Found explicit loop category alias: c for cell 220s Target id: _atom_sites_cartn_transform.matrix 220s Target id: _refln.hkl 220s Found explicit loop category alias: r for refln 220s Target id: _space_group_symop.seitz_matrix 220s Target id: _atom_sites_cartn_transform.mat_13 220s Target id: _atom_site_aniso.type_symbol 220s Target id: _atom_type.number_in_cell 220s Found explicit loop category alias: t for atom_type 220s Target id: _space_group_symop.id 220s Target id: _geom_hbond.distance_da 220s Found explicit loop category alias: g for geom_hbond 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _refln.f_squared_calc 220s Target id: _diffrn_orient_refln.hkl 220s Found explicit loop category alias: a for diffrn_orient_refln 220s Target id: _cell.reciprocal_length_c 220s Target id: _cell.reciprocal_vector_c 220s Found explicit loop category alias: c for cell 220s Target id: _cell.atomic_mass 220s Target id: _diffrn_reflns.limit_min 220s Found explicit loop category alias: t for diffrn_reflns 220s Target id: _exptl_crystal.density_diffrn 220s Target id: _refln.a_meas 220s Target id: _atom_site_aniso.matrix_u 220s Found explicit loop category alias: a for atom_site_aniso 220s Target id: _refln.f_meas 220s Target id: geom_contact 220s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 220s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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_range1 = range(len(ciffile[__pycitems[0]])) 220s for __pi1 in __loop_range1: 220s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 220s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 220s 220s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 __pi2 in __loop_range2: 220s if ciffile["_model_site.symop"][__pi2]!='1_555': 220s continue 220s 220s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 220s 220s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 220s 220s label = ciffile["_model_site.label"][__pi2] 220s 220s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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_range3 = range(len(ciffile[__pycitems[0]])) 220s for ns in __loop_range3: 220s 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]) 220s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 220s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 220s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 220s tran = list( StarList([i,j,k])) 220s bxyz = drel_runtime.drel_add(axyz,tran) 220s 220s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 220s 220s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 220s 220s if dradc: 220s continue 220s 220s 220s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 220s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 220s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 220s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 220s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 220s 220s 220s 220s 220s 220s 220s 220s 220s 220s 220s 220s 220s Target id: _atom_site.tensor_beta 220s Found explicit loop category alias: a for atom_site 220s Target id: _model_site.radius_bond 220s Found explicit loop category alias: m for model_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_type 220s Target id: _cell.vector_c 220s Target id: _atom_type_scat.hi_ang_fox_coeffs 220s Found explicit loop category alias: t for atom_type_scat 220s Target id: _atom_site.cartn_xyz 220s Found explicit loop category alias: a for atom_site 220s Target id: _refln.b_meas 220s Target id: _refln.f_squared_meas_su 220s Target id: _cell.vector_a 220s Target id: _cell.reciprocal_angle_gamma 220s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 220s if type not in typelist: 220s typelist = drel_runtime.aug_append(typelist,type) 220s 220s 220s 220s for type in copy(typelist): 220s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 220s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 220s 220s 220s 220s Target id: _exptl_crystal.f_000 220s Target id: _geom_contact.distance 220s Found explicit loop category alias: c for geom_contact 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _model_site.adp_eigen_system 220s Target id: geom_bond 220s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 220s dmin = ciffile['_geom.bond_distance_min'] 220s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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_range1 = range(len(ciffile[__pycitems[0]])) 220s for i in __loop_range1: 220s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 220s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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 d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 220s 220s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 220s continue 220s 220s 220s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 220s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 220s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 220s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 220s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 220s 220s 220s 220s 220s 220s 220s Target id: _atom_type.radius_contact 220s Target id: _refln.phase_calc 220s Target id: _refine_diff.density_max 220s Target id: _space_group_symop.r 220s Target id: _exptl_crystal_face.hkl 220s Found explicit loop category alias: f for exptl_crystal_face 220s Target id: _refine_ls.f_calc_precision 220s Target id: _cell.reciprocal_length_b 220s Target id: _diffrn_reflns.limit_max 220s Found explicit loop category alias: t for diffrn_reflns 220s Target id: _refln.sin_theta_over_lambda 220s Found explicit loop category alias: r for refln 220s Target id: _atom_sites_cartn_transform.mat_12 220s Target id: _refine_ls.r_factor_all 220s Target id: _refln.d_spacing 220s Target id: _cell.reciprocal_metric_tensor 220s Found explicit loop category alias: c for cell 220s Target id: _atom_type.key 220s Target id: _atom_sites_fract_transform.matrix 220s Found explicit loop category alias: a for atom_sites_fract_transform 220s Target id: _atom_type_scat.cromer_mann_coeffs 220s Found explicit loop category alias: t for atom_type_scat 220s Target id: _display_colour.rgb 220s Found explicit loop category alias: c for display_colour 220s Target id: _atom_sites_cartn_transform.vector 220s Target id: _refln.form_factor_table 220s Found explicit loop category alias: r for refln 220s Target id: _geom_hbond.distance_dh 220s Found explicit loop category alias: g for geom_hbond 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _geom_angle.value 220s Found explicit loop category alias: a for geom_angle 220s Found category used as item tag: subscribing 220s Set sub_subject to atom_site 220s Target id: _refine_diff.density_min 220s Target id: _atom_sites_cartn_transform.mat_22 220s Target id: _atom_sites_cartn_transform.mat_11 220s Target id: _model_site.type_symbol 220s Target id: _reflns_shell.d_res_limits 220s Found explicit loop category alias: s for reflns_shell 220s Target id: _model_site.cartn_xyz 220s Found explicit loop category alias: m for model_site 220s Target id: _cell.volume 220s Found explicit loop category alias: c for cell 220s Target id: _reflns.limit_max 220s Found explicit loop category alias: t for reflns 220s Target id: _cell.reciprocal_vector_b 220s Found explicit loop category alias: c for cell 220s Target id: _refln.a_calc 220s Target id: _atom_site.type_symbol 220s Target id: _atom_sites_cartn_transform.mat_31 220s Target id: _refine_diff.density_rms 220s Target id: _atom_site.fract_xyz 220s Found explicit loop category alias: a for atom_site 220s Target id: _atom_site_aniso.matrix_b 220s Found explicit loop category alias: a for atom_site_aniso 220s Target id: _exptl_crystal.colour 220s Target id: _reflns.limit_min 220s Found explicit loop category alias: t for reflns 220s Target id: _space_group_symop.t 220s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 220s _chemical_formula.weight: is_value False provide_value False value '132.07' 220s _cell.length_a: is_value False provide_value False value '11.520(12)' 220s _cell.length_b: is_value False provide_value False value '11.210(11)' 220s _cell.length_c: is_value False provide_value False value '4.920(5)' 220s _cell.angle_alpha: is_value False provide_value False value '90.00000'. 220s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 220s _cell.angle_gamma: is_value False provide_value False value '90.00000' 220s _cell.volume: is_value False provide_value False value '635.3' 220s _cell.formula_units_z: is_value False provide_value False value '4' 220s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 220s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 220s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 220s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 220s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 220s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 220s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 220s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 220s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 220s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 220s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 220s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 220s _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'] 220s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 220s _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'] 220s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _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)'] 220s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 220s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 220s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 220s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 220s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 220s 220s _chemical_formula.sum 'C7 H6 O3' 220s _chemical_formula.weight 132.07 220s _symmetry.cell_setting monoclinic 220s _symmetry.space_group_name_H_M P_1_21/a_1 220s _symmetry_space_group_name_Hall -p_2yab 220s loop_ 220s _symmetry_equiv.pos_as_xyz 220s '+x,+y,+z' 220s '1/2-x,1/2+y,-z' 220s '-x,-y,-z' 220s '1/2+x,1/2-y,+z' 220s _cell.length_a 11.520(12) 220s _cell.length_b 11.210(11) 220s _cell.length_c 4.920(5) 220s _cell.angle_alpha 90.00000 220s _cell.angle_beta 90.8331(5) 220s _cell.angle_gamma 90.00000 220s _cell.volume 635.3 220s _cell.formula_units_Z 4 220s _exptl_crystal.density_diffrn 1.444 220s _exptl_crystal.density_meas 1.234 220s _diffrn_radiation.type 'Cu K\a' 220s loop_ 220s _diffrn_radiation_wavelength.id 220s _diffrn_radiation_wavelength.value 220s lambda1 1.5418 220s loop_ 220s _atom_type.symbol 220s _atom_type.oxidation_number 220s _atom_type.atomic_mass 220s _atom_type.number_in_cell 220s O 0 15.999 12 220s C 0 12.011 28 220s H 0 1.008 24 220s loop_ 220s _atom_type_scat.symbol 220s _atom_type_scat.dispersion_real 220s _atom_type_scat.dispersion_imag 220s _atom_type_scat.source 220s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 220s loop_ 220s _atom_site.label 220s _atom_site.fract_x 220s _atom_site.fract_y 220s _atom_site.fract_z 220s _atom_site.U_iso_or_equiv 220s _atom_site.adp_type 220s _atom_site.occupancy 220s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 220s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 220s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 220s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 220s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 220s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 220s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 220s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 220s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 220s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 220s loop_ 220s _atom_site_aniso.label 220s _atom_site_aniso.U_11 220s _atom_site_aniso.U_22 220s _atom_site_aniso.U_33 220s _atom_site_aniso.U_12 220s _atom_site_aniso.U_13 220s _atom_site_aniso.U_23 220s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 220s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 220s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 220s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 220s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 220s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 220s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 220s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 220s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 220s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 220s loop_ 220s _model_site.id 220s _model_site.adp_eigen_system 220s [o1 1_555] ? 220s [o2 1_555] ? 220s loop_ 220s _refln.index_h 220s _refln.index_k 220s _refln.index_l 220s _refln.F_meas 220s _refln.F_calc_xtal 220s 0 0 3 26.557 23.993 220s 0 1 1 33.109 32.058 222s 1 1 1 9.008 6.604 222s CIF_CORE3.0.06 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 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.q9G4R8/build.PVR/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.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 222s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 222s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 223s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 223s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 223s Doing full dictionary initialisation 223s Target id: geom_angle 223s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 223s dmin = ciffile['_geom.bond_distance_min'] 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for i in __loop_range1: 223s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for j in __loop_range2: 223s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 223s continue 223s 223s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 223s 223s d1 = numpy.linalg.norm( v1) 223s 223s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 223s continue 223s 223s 223s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 223s 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s __loop_range3 = [a for a in __loop_range3 if a > j] 223s for k in __loop_range3: 223s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 223s continue 223s 223s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 223s 223s d2 = numpy.linalg.norm( v2) 223s 223s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 223s continue 223s 223s 223s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 223s 223s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 223s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 223s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 223s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 223s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 223s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 223s 223s 223s 223s 223s 223s 223s 223s 223s Target id: _model_site.radius_contact 223s Found explicit loop category alias: m for model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Target id: _diffrn_reflns_transf_matrix.tij 223s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 223s Target id: _atom_site.site_symmetry_multiplicity 223s Found explicit loop category alias: a for atom_site 223s Target id: _diffrn_refln.hkl 223s Found explicit loop category alias: a for diffrn_refln 223s Target id: geom_torsion 223s Syntax error at position 1410, line 156410 token =, value = 223s Surrounding text: .atom_site_label_1 = m1.label 223s .atom_site_label_2 *= m2.label 223s .atom_site_label_3 = m3.label 223s 223s Syntax error in method for geom_torsion; leaving as is 223s ("", 'SyntaxError()') 223s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 223s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 223s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 223s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 223s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 223s tok = call_errorfunc(self.errorfunc, errtoken, self) 223s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 223s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 223s r = errorfunc(token) 223s ^^^^^^^^^^^^^^^^ 223s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 223s raise SyntaxError 223s None 223s Target id: _geom_hbond.angle_dha 223s Found explicit loop category alias: a for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _atom_type_scat.dispersion_imag 223s Found explicit loop category alias: q for atom_type_scat 223s Target id: _diffrn_standard_refln.hkl 223s Found explicit loop category alias: d for diffrn_standard_refln 223s Target id: _cell.convert_uij_to_betaij 223s Found explicit loop category alias: c for cell 223s Target id: _refln.f_meas_su 223s Target id: _diffrn_orient_matrix.ubij 223s Found explicit loop category alias: o for diffrn_orient_matrix 223s Target id: _refln.b_calc 223s Target id: _space_group.crystal_system 223s Target id: _atom_sites_cartn_transform.mat_21 223s Target id: _atom_type_scat.dispersion_real 223s Found explicit loop category alias: q for atom_type_scat 223s Target id: _space_group.multiplicity 223s Target id: _cell.reciprocal_length_a 223s Target id: _model_site.adp_matrix_beta 223s Found explicit loop category alias: m for model_site 223s Set sub_subject to atom_site 223s Set sub_subject to space_group_symop 223s Target id: _atom_sites_cartn_transform.mat_23 223s Target id: _model_site.fract_xyz 223s Found explicit loop category alias: m for model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _atom_type_scat.dispersion 223s Found explicit loop category alias: s for atom_type_scat 223s Target id: _atom_sites_cartn_transform.mat_33 223s Target id: _refln.f_calc 223s Target id: _cell.reciprocal_angle_beta 223s Found explicit loop category alias: c for cell 223s Target id: _geom_bond.distance 223s Found explicit loop category alias: b for geom_bond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _geom_hbond.distance_ha 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _refln.f_squared_meas 223s Target id: _refln.f_complex 223s Found explicit loop category alias: r for refln 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type_scat 223s Target id: _cell.vector_b 223s Target id: _atom_sites_fract_transform.vector 223s Found explicit loop category alias: t for atom_sites_fract_transform 223s Target id: _cell.reciprocal_vector_a 223s Found explicit loop category alias: c for cell 223s Target id: _cell.convert_uiso_to_uij 223s Found explicit loop category alias: c for cell 223s Target id: _cell.reciprocal_orthogonal_matrix 223s Target id: _cell.metric_tensor 223s Found explicit loop category alias: c for cell 223s Target id: _cell.orthogonal_matrix 223s Found explicit loop category alias: c for cell 223s Target id: _atom_sites_cartn_transform.matrix 223s Target id: _refln.hkl 223s Found explicit loop category alias: r for refln 223s Target id: _space_group_symop.seitz_matrix 223s Target id: _atom_sites_cartn_transform.mat_13 223s Target id: _atom_site_aniso.type_symbol 223s Target id: _atom_type.number_in_cell 223s Found explicit loop category alias: t for atom_type 223s Target id: _space_group_symop.id 223s Target id: _geom_hbond.distance_da 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _refln.f_squared_calc 223s Target id: _diffrn_orient_refln.hkl 223s Found explicit loop category alias: a for diffrn_orient_refln 223s Target id: _cell.reciprocal_length_c 223s Target id: _cell.reciprocal_vector_c 223s Found explicit loop category alias: c for cell 223s Target id: _cell.atomic_mass 223s Target id: _diffrn_reflns.limit_min 223s Found explicit loop category alias: t for diffrn_reflns 223s Target id: _exptl_crystal.density_diffrn 223s Target id: _refln.a_meas 223s Target id: _atom_site_aniso.matrix_u 223s Found explicit loop category alias: a for atom_site_aniso 223s Target id: _refln.f_meas 223s Target id: geom_contact 223s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 223s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 223s 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_model_site.symop"][__pi2]!='1_555': 223s continue 223s 223s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 223s 223s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 223s 223s label = ciffile["_model_site.label"][__pi2] 223s 223s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_space_group_symop.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s for ns in __loop_range3: 223s 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]) 223s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 223s tran = list( StarList([i,j,k])) 223s bxyz = drel_runtime.drel_add(axyz,tran) 223s 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 223s 223s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 223s 223s if dradc: 223s continue 223s 223s 223s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 223s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 223s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 223s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 223s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s 223s Target id: _atom_site.tensor_beta 223s Found explicit loop category alias: a for atom_site 223s Target id: _model_site.radius_bond 223s Found explicit loop category alias: m for model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Target id: _cell.vector_c 223s Target id: _atom_type_scat.hi_ang_fox_coeffs 223s Found explicit loop category alias: t for atom_type_scat 223s Target id: _atom_site.cartn_xyz 223s Found explicit loop category alias: a for atom_site 223s Target id: _refln.b_meas 223s Target id: _refln.f_squared_meas_su 223s Target id: _cell.vector_a 223s Target id: _cell.reciprocal_angle_gamma 223s Found explicit loop category alias: c for cell 223s Target id: model_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_type 223s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 223s atomlist = list() 223s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_atom_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 223s 223s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 223s 223s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 223s 223s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 223s 223s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 223s 223s 223s molelist = list() 223s dmin = ciffile['_geom.bond_distance_min'] 223s m = 0 223s n = 0 223s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 223s if m1!=0: 223s continue 223s 223s m = drel_runtime.aug_add(m,1) 223s 223s n = drel_runtime.aug_add(n,1) 223s 223s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 223s 223s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 223s 223s while True: 223s connect = "no" 223s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 223s if m2!=m: 223s continue 223s 223s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 223s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_space_group_symop.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for ns in __loop_range2: 223s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 223s bxyz,tran = Closest( axyz,a2,ciffile) 223s 223s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 223s 223s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 223s 223s if d>dmin and d %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_atom_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 223s if type not in typelist: 223s typelist = drel_runtime.aug_append(typelist,type) 223s 223s 223s 223s for type in copy(typelist): 223s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 223s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 223s 223s 223s 223s Target id: _exptl_crystal.f_000 223s Target id: _geom_contact.distance 223s Found explicit loop category alias: c for geom_contact 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _model_site.adp_eigen_system 223s Target id: geom_bond 223s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 223s dmin = ciffile['_geom.bond_distance_min'] 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for i in __loop_range1: 223s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 223s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_model_site.label'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for j in __loop_range2: 223s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 223s continue 223s 223s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 223s 223s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 223s continue 223s 223s 223s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 223s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 223s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 223s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 223s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 223s 223s 223s 223s 223s 223s 223s Target id: _atom_type.radius_contact 223s Target id: _refln.phase_calc 223s Target id: _refine_diff.density_max 223s Target id: _space_group_symop.r 223s Target id: _exptl_crystal_face.hkl 223s Found explicit loop category alias: f for exptl_crystal_face 223s Target id: _refine_ls.f_calc_precision 223s Target id: _cell.reciprocal_length_b 223s Target id: _diffrn_reflns.limit_max 223s Found explicit loop category alias: t for diffrn_reflns 223s Target id: _refln.sin_theta_over_lambda 223s Found explicit loop category alias: r for refln 223s Target id: _atom_sites_cartn_transform.mat_12 223s Target id: _refine_ls.r_factor_all 223s Target id: _refln.d_spacing 223s Target id: _cell.reciprocal_metric_tensor 223s Found explicit loop category alias: c for cell 223s Target id: _atom_type.key 223s Target id: _atom_sites_fract_transform.matrix 223s Found explicit loop category alias: a for atom_sites_fract_transform 223s Target id: _atom_type_scat.cromer_mann_coeffs 223s Found explicit loop category alias: t for atom_type_scat 223s Target id: _display_colour.rgb 223s Found explicit loop category alias: c for display_colour 223s Target id: _atom_sites_cartn_transform.vector 223s Target id: _refln.form_factor_table 223s Found explicit loop category alias: r for refln 223s Target id: _geom_hbond.distance_dh 223s Found explicit loop category alias: g for geom_hbond 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _geom_angle.value 223s Found explicit loop category alias: a for geom_angle 223s Found category used as item tag: subscribing 223s Set sub_subject to atom_site 223s Target id: _refine_diff.density_min 223s Target id: _atom_sites_cartn_transform.mat_22 223s Target id: _atom_sites_cartn_transform.mat_11 223s Target id: _model_site.type_symbol 223s Target id: _reflns_shell.d_res_limits 223s Found explicit loop category alias: s for reflns_shell 223s Target id: _model_site.cartn_xyz 223s Found explicit loop category alias: m for model_site 223s Target id: _cell.volume 223s Found explicit loop category alias: c for cell 223s Target id: _reflns.limit_max 223s Found explicit loop category alias: t for reflns 223s Target id: _cell.reciprocal_vector_b 223s Found explicit loop category alias: c for cell 223s Target id: _refln.a_calc 223s Target id: _atom_site.type_symbol 223s Target id: _atom_sites_cartn_transform.mat_31 223s Target id: _refine_diff.density_rms 223s Target id: _atom_site.fract_xyz 223s Found explicit loop category alias: a for atom_site 223s Target id: _atom_site_aniso.matrix_b 223s Found explicit loop category alias: a for atom_site_aniso 223s Target id: _exptl_crystal.colour 223s Target id: _reflns.limit_min 223s Found explicit loop category alias: t for reflns 223s Target id: _space_group_symop.t 223s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 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 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 '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 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 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 '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 '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 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 demo_dic0.1.1 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 223s Doing full dictionary initialisation 223s Target id: _diffrn_scan.number_of_scanned_axes 223s Found explicit loop category alias: ds for diffrn_scan 223s Target id: _simple_array_axis.vector_convention2 223s Found explicit loop category alias: saa for simple_array_axis 223s Target id: diffrn_scan_simple_frames 223s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 223s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_scan_array_data.scan_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 223s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 223s __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)]]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 223s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 223s __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))])]}) 223s 223s 223s 223s 223s Target id: _diffrn_detector.number_of_elements 223s Found explicit loop category alias: dd for diffrn_detector 223s Target id: _full_frame.scan_id 223s Target id: _axis.vector[1] 223s Target id: _diffrn_detector_element.key 223s Target id: _diffrn_scan.frame_id_start 223s Found explicit loop category alias: ds for diffrn_scan 223s Target id: _diffrn_scan.number_of_detectors 223s Target id: diffrn_scan_frame 223s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 223s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 223s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 223s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 223s 223s 223s 223s Target id: array_data 223s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 223s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 223s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 223s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 223s 223s 223s 223s 223s Target id: _full_frame.id 223s Target id: _axis.vector_convention2 223s Target id: _axis.offset 223s Target id: _diffrn_scan_frame.key 223s Target id: _diffrn_data_frame.key 223s Found explicit loop category alias: ddf for diffrn_data_frame 223s Target id: _full_frame.frame_id 223s Target id: _axis.vector 223s Target id: _simple_array_axis.offset_convention2 223s Found explicit loop category alias: saa for simple_array_axis 223s Target id: simple_array_axis 223s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 223s seen_sets = list() 223s seen_axes = list() 223s coupled_sets = list() 223s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 223s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 223s 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 223s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 223s 223s else: 223s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 223s 223s 223s 223s coupled_axes = list() 223s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 223s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 223s 223s 223s __pyallitems = {'_axis.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_axis.id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 223s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 223s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 223s 223s 223s 223s 223s Target id: _diffrn_detector_monolithic_element.key 223s Target id: _axis.key 223s Target id: _diffrn_scan_simple_frames.id 223s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 223s Target id: _diffrn_data_frame.detector_element_key 223s Target id: _diffrn_scan_axis.key 223s Target id: _scan_array_data.array_data 223s Found explicit loop category alias: sad for scan_array_data 223s Set sub_subject to diffrn_scan 223s Set sub_subject to diffrn_scan_frame 223s Set sub_subject to full_frame 223s Set sub_subject to array_data 223s Target id: simple_data_axis 223s Set sub_subject to diffrn_scan 223s Set sub_subject to full_frame 223s Set sub_subject to diffrn_scan_simple 223s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 223s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_scan_array_data.scan_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 223s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 223s 223s frame_key = StarList([scan_id,one_frame_id]) 223s 223s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 223s 223s maxprec = 0 223s 223s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.precedence'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list.array_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range2 = range(len(ciffile[__pycitems[0]])) 223s for __pi2 in __loop_range2: 223s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 223s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 223s precedence = ciffile["_array_structure_list.precedence"][__pi2] 223s 223s maxprec = max( StarList([maxprec,precedence])) 223s 223s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range3 = range(len(ciffile[__pycitems[0]])) 223s for __pi3 in __loop_range3: 223s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 223s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 223s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 223s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 223s 223s 223s 223s 223s 223s 223s 223s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 223s __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')]}) 223s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 223s 223s 223s 223s 223s Target id: _array_structure_list.id 223s Target id: _diffrn_scan_simple.axis_id 223s Found explicit loop category alias: dss for diffrn_scan_simple 223s Target id: _axis.offset_convention2 223s Target id: _axis.vector[2] 223s Target id: _axis.vector[3] 223s Target id: _array_structure_list_axis.id 223s Target id: scan_array_data 223s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 223s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 223s print('names in cat = %s' % repr(__pyallitems)) 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('names in cat -> %s' % repr(__pycitems)) 223s if len(__pycitems)==0: 223s __pydummy = ciffile['_'] 223s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 223s print('After category creation, names in cat ->' + repr(__pycitems)) 223s 223s __loop_range1 = range(len(ciffile[__pycitems[0]])) 223s for __pi1 in __loop_range1: 223s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 223s 223s 223s 223s All recursive calls will set allow_defaults to False 223s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 223s Aliases for _diffrn_detector_monolithic_element.key: [] 223s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 223s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 223s Aliases for _diffrn_detector_monolithic.id: [] 223s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 223s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 223s Aliases for _diffrn_detector.number_of_elements: [] 223s Executing function for _diffrn_detector.number_of_elements: 223s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 223s Function passed variables 'adscq210-sn457' 223s names in cat = {'_diffrn_detector_element.detector_id', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.key'} 223s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 223s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 223s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 223s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 223s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 223s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 223s Turning [1] into string 223s 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']} 223s Set _diffrn_detector.number_of_elements to derived value [1] 223s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s Source dataname set: {'number_of_elements', 'diffrn_id', 'make', 'id', 'gain_setting', 'description', 'number_of_axes', 'layer_thickness'} 223s Target dataname set: {'id'} 223s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 223s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s 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']} 223s Fixing item order for ['_diffrn_detector_monolithic.id'] 223s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 223s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 223s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 223s Aliases for _diffrn_detector_element.key: [] 223s Executing function for _diffrn_detector_element.key: 223s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 223s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 223s Function passed variables 'element1' 'adscq210-sn457' 223s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 223s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s 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']} 223s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s Source dataname set: {'reference_center_slow', 'id', 'key', 'detector_id', 'reference_center_fast', 'reference_center_units'} 223s Target dataname set: {'detector_id', 'id', 'key'} 223s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 223s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 223s Source dataname set: {'id'} 223s Target dataname set: {'detector_id', 'id', 'key'} 223s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 223s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s 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']} 223s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 223s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 223s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s 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']} 223s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 223s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 223s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 225s 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']} 225s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 225s **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']} 225s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 225s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 225s p,q = ['ADSCQ210-SN457'] 225s [['element1', 'adscq210-sn457']] 225s CIF_CORE3.0.06 is a DDLm dictionary 225s Import mode All applied to following frames 225s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 225s TEMPL_ATTR1.4.08 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 225s COM_VAL1.4.05 is a DDLm dictionary 225s Import mode All applied to following frames 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 226s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 226s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 226s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 226s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 226s Doing full dictionary initialisation 226s Target id: geom_angle 226s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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 j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d1 = numpy.linalg.norm( v1) 226s 226s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 226s 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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_range3 = range(len(ciffile[__pycitems[0]])) 226s __loop_range3 = [a for a in __loop_range3 if a > j] 226s for k in __loop_range3: 226s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 226s continue 226s 226s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 226s 226s d2 = numpy.linalg.norm( v2) 226s 226s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 226s continue 226s 226s 226s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 226s 226s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 226s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 226s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _model_site.radius_contact 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Target id: _diffrn_reflns_transf_matrix.tij 226s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 226s Target id: _atom_site.site_symmetry_multiplicity 226s Found explicit loop category alias: a for atom_site 226s Target id: _diffrn_refln.hkl 226s Found explicit loop category alias: a for diffrn_refln 226s Target id: geom_torsion 226s Syntax error at position 1410, line 163131 token =, value = 226s Surrounding text: .atom_site_label_1 = m1.label 226s .atom_site_label_2 *= m2.label 226s .atom_site_label_3 = m3.label 226s 226s Syntax error in method for geom_torsion; leaving as is 226s ("", 'SyntaxError()') 226s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 226s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 226s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 226s tok = call_errorfunc(self.errorfunc, errtoken, self) 226s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 226s r = errorfunc(token) 226s ^^^^^^^^^^^^^^^^ 226s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 226s raise SyntaxError 226s None 226s Target id: _geom_hbond.angle_dha 226s Found explicit loop category alias: a for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _atom_type_scat.dispersion_imag 226s Found explicit loop category alias: q for atom_type_scat 226s Target id: _diffrn_standard_refln.hkl 226s Found explicit loop category alias: d for diffrn_standard_refln 226s Target id: _cell.convert_uij_to_betaij 226s Found explicit loop category alias: c for cell 226s Target id: _refln.f_meas_su 226s Target id: _diffrn_orient_matrix.ubij 226s Found explicit loop category alias: o for diffrn_orient_matrix 226s Target id: _refln.b_calc 226s Target id: _space_group.crystal_system 226s Target id: _atom_sites_cartn_transform.mat_21 226s Target id: _atom_type_scat.dispersion_real 226s Found explicit loop category alias: q for atom_type_scat 226s Target id: _space_group.multiplicity 226s Target id: _cell.reciprocal_length_a 226s Target id: _model_site.adp_matrix_beta 226s Found explicit loop category alias: m for model_site 226s Set sub_subject to atom_site 226s Set sub_subject to space_group_symop 226s Target id: _atom_sites_cartn_transform.mat_23 226s Target id: _model_site.fract_xyz 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _atom_type_scat.dispersion 226s Found explicit loop category alias: s for atom_type_scat 226s Target id: _atom_sites_cartn_transform.mat_33 226s Target id: _refln.f_calc 226s Target id: _cell.reciprocal_angle_beta 226s Found explicit loop category alias: c for cell 226s Target id: _geom_bond.distance 226s Found explicit loop category alias: b for geom_bond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _geom_hbond.distance_ha 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _refln.f_squared_meas 226s Target id: _refln.f_complex 226s Found explicit loop category alias: r for refln 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type_scat 226s Target id: _cell.vector_b 226s Target id: _atom_sites_fract_transform.vector 226s Found explicit loop category alias: t for atom_sites_fract_transform 226s Target id: _cell.reciprocal_vector_a 226s Found explicit loop category alias: c for cell 226s Target id: _cell.convert_uiso_to_uij 226s Found explicit loop category alias: c for cell 226s Target id: _cell.reciprocal_orthogonal_matrix 226s Target id: _cell.metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _cell.orthogonal_matrix 226s Found explicit loop category alias: c for cell 226s Target id: _atom_sites_cartn_transform.matrix 226s Target id: _refln.hkl 226s Found explicit loop category alias: r for refln 226s Target id: _space_group_symop.seitz_matrix 226s Target id: _atom_sites_cartn_transform.mat_13 226s Target id: _atom_site_aniso.type_symbol 226s Target id: _atom_type.number_in_cell 226s Found explicit loop category alias: t for atom_type 226s Target id: _space_group_symop.id 226s Target id: _geom_hbond.distance_da 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _refln.f_squared_calc 226s Target id: _diffrn_orient_refln.hkl 226s Found explicit loop category alias: a for diffrn_orient_refln 226s Target id: _cell.reciprocal_length_c 226s Target id: _cell.reciprocal_vector_c 226s Found explicit loop category alias: c for cell 226s Target id: _cell.atomic_mass 226s Target id: _diffrn_reflns.limit_min 226s Found explicit loop category alias: t for diffrn_reflns 226s Target id: _exptl_crystal.density_diffrn 226s Target id: _refln.a_meas 226s Target id: _atom_site_aniso.matrix_u 226s Found explicit loop category alias: a for atom_site_aniso 226s Target id: _refln.f_meas 226s Target id: geom_contact 226s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 226s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 226s 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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 if ciffile["_model_site.symop"][__pi2]!='1_555': 226s continue 226s 226s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 226s 226s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 226s 226s label = ciffile["_model_site.label"][__pi2] 226s 226s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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['_space_group_symop.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_range3 = range(len(ciffile[__pycitems[0]])) 226s for ns in __loop_range3: 226s 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]) 226s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 226s tran = list( StarList([i,j,k])) 226s bxyz = drel_runtime.drel_add(axyz,tran) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 226s 226s if dradc: 226s continue 226s 226s 226s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 226s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 226s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 226s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s 226s Target id: _atom_site.tensor_beta 226s Found explicit loop category alias: a for atom_site 226s Target id: _model_site.radius_bond 226s Found explicit loop category alias: m for model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Target id: _cell.vector_c 226s Target id: _atom_type_scat.hi_ang_fox_coeffs 226s Found explicit loop category alias: t for atom_type_scat 226s Target id: _atom_site.cartn_xyz 226s Found explicit loop category alias: a for atom_site 226s Target id: _refln.b_meas 226s Target id: _refln.f_squared_meas_su 226s Target id: _cell.vector_a 226s Target id: _cell.reciprocal_angle_gamma 226s Found explicit loop category alias: c for cell 226s Target id: model_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_type 226s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 226s atomlist = list() 226s __pyallitems = {'_atom_site_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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['_atom_site.label'] 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_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 226s 226s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 226s 226s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 226s 226s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 226s 226s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 226s 226s 226s molelist = list() 226s dmin = ciffile['_geom.bond_distance_min'] 226s m = 0 226s n = 0 226s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 226s if m1!=0: 226s continue 226s 226s m = drel_runtime.aug_add(m,1) 226s 226s n = drel_runtime.aug_add(n,1) 226s 226s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 226s 226s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 226s 226s while True: 226s connect = "no" 226s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 226s if m2!=m: 226s continue 226s 226s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 226s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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['_space_group_symop.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 ns in __loop_range2: 226s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 226s bxyz,tran = Closest( axyz,a2,ciffile) 226s 226s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 226s 226s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 226s 226s if d>dmin and d %s' % repr(__pycitems)) 226s if len(__pycitems)==0: 226s __pydummy = ciffile['_atom_site.label'] 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_range1 = range(len(ciffile[__pycitems[0]])) 226s for __pi1 in __loop_range1: 226s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 226s if type not in typelist: 226s typelist = drel_runtime.aug_append(typelist,type) 226s 226s 226s 226s for type in copy(typelist): 226s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 226s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 226s 226s 226s 226s Target id: _exptl_crystal.f_000 226s Target id: _geom_contact.distance 226s Found explicit loop category alias: c for geom_contact 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _model_site.adp_eigen_system 226s Target id: geom_bond 226s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 226s dmin = ciffile['_geom.bond_distance_min'] 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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_range1 = range(len(ciffile[__pycitems[0]])) 226s for i in __loop_range1: 226s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 226s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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['_model_site.label'] 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 j in __loop_range2: 226s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 226s continue 226s 226s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 226s 226s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 226s continue 226s 226s 226s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 226s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 226s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 226s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 226s 226s 226s 226s 226s 226s 226s Target id: _atom_type.radius_contact 226s Target id: _refln.phase_calc 226s Target id: _refine_diff.density_max 226s Target id: _space_group_symop.r 226s Target id: _exptl_crystal_face.hkl 226s Found explicit loop category alias: f for exptl_crystal_face 226s Target id: _refine_ls.f_calc_precision 226s Target id: _cell.reciprocal_length_b 226s Target id: _diffrn_reflns.limit_max 226s Found explicit loop category alias: t for diffrn_reflns 226s Target id: _refln.sin_theta_over_lambda 226s Found explicit loop category alias: r for refln 226s Target id: _atom_sites_cartn_transform.mat_12 226s Target id: _refine_ls.r_factor_all 226s Target id: _refln.d_spacing 226s Target id: _cell.reciprocal_metric_tensor 226s Found explicit loop category alias: c for cell 226s Target id: _atom_type.key 226s Target id: _atom_sites_fract_transform.matrix 226s Found explicit loop category alias: a for atom_sites_fract_transform 226s Target id: _atom_type_scat.cromer_mann_coeffs 226s Found explicit loop category alias: t for atom_type_scat 226s Target id: _display_colour.rgb 226s Found explicit loop category alias: c for display_colour 226s Target id: _atom_sites_cartn_transform.vector 226s Target id: _refln.form_factor_table 226s Found explicit loop category alias: r for refln 226s Target id: _geom_hbond.distance_dh 226s Found explicit loop category alias: g for geom_hbond 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _geom_angle.value 226s Found explicit loop category alias: a for geom_angle 226s Found category used as item tag: subscribing 226s Set sub_subject to atom_site 226s Target id: _refine_diff.density_min 226s Target id: _atom_sites_cartn_transform.mat_22 226s Target id: _atom_sites_cartn_transform.mat_11 226s Target id: _model_site.type_symbol 226s Target id: _reflns_shell.d_res_limits 227s Found explicit loop category alias: s for reflns_shell. 227s Target id: _model_site.cartn_xyz 227s Found explicit loop category alias: m for model_site 227s Target id: _cell.volume 227s Found explicit loop category alias: c for cell 227s Target id: _reflns.limit_max 227s Found explicit loop category alias: t for reflns 227s Target id: _cell.reciprocal_vector_b 227s Found explicit loop category alias: c for cell 227s Target id: _refln.a_calc 227s Target id: _atom_site.type_symbol 227s Target id: _atom_sites_cartn_transform.mat_31 227s Target id: _refine_diff.density_rms 227s Target id: _atom_site.fract_xyz 227s Found explicit loop category alias: a for atom_site 227s Target id: _atom_site_aniso.matrix_b 227s Found explicit loop category alias: a for atom_site_aniso 227s Target id: _exptl_crystal.colour 227s Target id: _reflns.limit_min 227s Found explicit loop category alias: t for reflns 227s Target id: _space_group_symop.t 227s Target id: _atom_sites_cartn_transform.mat_32 227s 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 }"] 227s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 227s 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 }'] 227s 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 }'] 227s 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 }"] 227s 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 }"] 227s 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 }'] 227s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 227s def SymKey (s,ciffile): 227s if s=='.': 227s n = 1 227s 227s else: 227s n = int( s[0]) 227s 227s SymKey = n 227s 227s 227s return SymKey 227s 227s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 227s def AtomType (s,ciffile): 227s m = len( s) 227s n = 1 227s 227s if m>1 and s[1] not in '0123456789': 227s n = 2 227s 227s 227s if m>2 and s[2] in '+-': 227s n = 3 227s 227s 227s if m>3 and s[3] in '+-': 227s n = 4 227s 227s 227s AtomType = s[0:n] 227s 227s 227s return AtomType 227s 227s Set sub_subject to space_group_symop 227s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 227s def SymEquiv (c,x,ciffile): 227s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 227s 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)) 227s 227s 227s return SymEquiv 227s 227s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 227s def Closest (v,w,ciffile): 227s d = numpy.subtract(v,w) 227s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 227s 227s Closest = list( [drel_runtime.drel_add(v,t),t]) 227s 227s 227s return Closest 227s 227s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 227s def SymLat (s,ciffile): 227s if s[0]==' ': 227s v = StarList([5,5,5]) 227s 227s else: 227s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 227s 227s SymLat = numpy.subtract(v,5) 227s 227s 227s return SymLat 227s 227s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 227s def Symop (n,t,ciffile): 227s d = drel_runtime.drel_add(t,5) 227s 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])) 227s 227s 227s return Symop 227s 227s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 227s def SeitzFromJones (j,ciffile): 227s joneschrs = "123456xyz/,+- " 227s 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') 227s 227s axis = 0 227s 227s sign = 1 227s 227s inum = 0 227s 227s for i in range(0,numpy.subtract(len( j),1)+1,1): 227s c = j[i] 227s if c not in joneschrs: 227s print( 'illegal char in symmetry xyz') 227s 227s 227s if c==' ': 227s continue 227s 227s 227s if c==',': 227s axis = drel_runtime.aug_add(axis,1) 227s inum = 0 227s 227s sign = 1 227s 227s 227s elif c=='+': 227s sign = drel_runtime.drel_dot(+1,1) 227s 227s elif c=='-': 227s sign = drel_runtime.drel_dot(-1,1) 227s 227s elif c=='x': 227s s[axis,0] = sign 227s 227s elif c=='y': 227s s[axis,1] = sign 227s 227s elif c=='z': 227s s[axis,2] = sign 227s 227s else: 227s if inum==0: 227s m = int( c) 227s 227s if inum==1 and c!='/': 227s print( 'illegal num in symmetry xyz') 227s 227s 227s if inum==2: 227s n = int( c) 227s if n==5: 227s print( 'illegal translation in symmetry xyz') 227s 227s 227s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 227s 227s sign = 1 227s 227s 227s 227s inum = drel_runtime.aug_add(inum,1) 227s 227s 227s 227s 227s 227s SeitzFromJones = s 227s 227s 227s return SeitzFromJones 227s 227s CIF_CORE3.0.06 is a DDLm dictionary 227s Import mode All applied to following frames 228s ['_atom_site.cartn_x', '_cell.angle_beta_su', '_atom_type.display_colour', '_geom_angle.site_symmetry_3', '_atom_site_aniso.u_33_su', '_geom_bond.atom_site_label_2', '_exptl_crystal_face.index_l', '_atom_type_scat.cromer_mann_a1', '_cell.length_c_su', '_exptl_crystal_face.diffr_kappa', '_diffrn_reflns.limit_l_min', '_geom_angle.site_symmetry_2', '_cell.angle_gamma', '_cell.length_a', '_cell_measurement_refln.index_k', '_reflns.limit_l_min', '_diffrn_orient_matrix.ub_33', '_diffrn_standard_refln.index_k', '_atom_type_scat.dispersion_imag_cu', '_atom_site_aniso.b_12', '_reflns.limit_h_max', '_diffrn_standard_refln.index_l', '_cell.angle_alpha', '_diffrn_refln.index_h', '_space_group.name_h-m_ref', '_diffrn_reflns_transf_matrix.33', '_diffrn_orient_matrix.ub_13', '_atom_type_scat.cromer_mann_b3', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.12', '_atom_sites_cartn_transform.mat_21', '_atom_sites_fract_transform.mat_22', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.11', '_atom_type.electron_count', '_atom_sites_cartn_transform.mat_23', '_geom_hbond.atom_site_label_d', '_diffrn_refln.angle_chi', '_cell.length_c', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_gamma_su', '_atom_site.label_component_0', '_atom_site_aniso.b_13', '_diffrn_reflns_transf_matrix.22', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_h', '_geom_torsion.site_symmetry_3', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_chi', '_geom_hbond.site_symmetry_d', '_atom_site_aniso.u_12_su', '_diffrn_reflns.limit_l_max', '_diffrn_refln.angle_psi', '_diffrn_reflns_transf_matrix.32', '_model_site.symop', '_display_colour.green', '_atom_site.cartn_z', '_refln.index_h', '_cell.length_a_su', '_geom_angle.atom_site_label_1', '_atom_site.label_component_3', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_4', '_atom_site.label_component_6', '_diffrn_orient_refln.angle_kappa', '_reflns.limit_l_max', '_diffrn_orient_refln.index_h', '_cell.angle_beta', '_display_colour.hue', '_atom_sites_fract_transform.vec_2', '_diffrn_standard_refln.index_h', '_exptl_crystal_face.index_h', '_atom_site.fract_y', '_atom_site_aniso.u_33', '_atom_site_aniso.u_13_su', '_diffrn_reflns.limit_k_min', '_atom_site.cartn_x_su', '_atom_site_aniso.b_23', '_diffrn_orient_matrix.ub_12', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.u_23_su', '_geom_angle.atom_site_label_3', '_geom_torsion.atom_site_label_1', '_atom_sites_cartn_transform.mat_13', '_geom_contact.atom_site_label_1', '_atom_type.atomic_number', '_atom_site_aniso.b_33', '_reflns.limit_k_min', '_geom_bond.site_symmetry_1', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_11', '_atom_site.cartn_z_su', '_atom_site.fract_z', '_diffrn_reflns.limit_h_min', '_atom_sites_fract_transform.mat_13', '_geom_bond.site_symmetry_2', '_cell_measurement_refln.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_32', '_atom_site_aniso.u_12', '_diffrn_orient_refln.angle_phi', '_atom_type_scat.cromer_mann_b2', '_atom_site.label_component_4', '_atom_site_aniso.u_11', '_atom_site.cartn_y_su', '_atom_site.label_component_5', '_cell.length_b_su', '_diffrn_orient_refln.index_l', '_diffrn_reflns.limit_k_max', '_atom_site_aniso.u_22_su', '_geom_torsion.atom_site_label_2', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.cromer_mann_b1', '_diffrn_orient_matrix.ub_21', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.vec_3', '_cell_measurement_refln.index_l', '_space_group.name_schoenflies', '_atom_sites_fract_transform.mat_33', '_atom_site.label_component_2', '_diffrn_reflns_transf_matrix.23', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.angle_psi', '_cell.angle_alpha_su', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_refln.angle_omega', '_refln.index_l', '_atom_site_aniso.b_22_su', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_real_mo', '_display_colour.blue', '_diffrn_refln.counts_net', '_diffrn_refln.counts_bg_1', '_diffrn_refln.counts_peak', '_atom_site.label_component_1', '_atom_sites_fract_transform.mat_31', '_geom_angle.site_symmetry_1', '_diffrn_refln.counts_bg_2', '_atom_type.atomic_mass', '_diffrn_orient_matrix.ub_22', '_diffrn_refln.index_l', '_atom_sites_fract_transform.mat_11', '_geom_contact.atom_site_label_2', '_atom_site_aniso.b_23_su', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_11_su', '_diffrn_refln.angle_theta', '_reflns.limit_k_max', '_atom_site.fract_x_su', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.fract_y_su', '_atom_sites_cartn_transform.vec_2', '_geom_contact.site_symmetry_1', '_diffrn_refln.angle_omega', '_atom_type_scat.hi_ang_fox_c1', '_exptl_crystal_appearance.hue', '_diffrn_refln.angle_kappa', '_diffrn_orient_matrix.ub_23', '_diffrn_orient_refln.angle_theta', '_exptl_crystal_face.diffr_chi', '_atom_sites_fract_transform.mat_23', '_diffrn_refln.index_k', '_model_site.display_colour', '_atom_sites_cartn_transform.mat_12', '_atom_site_aniso.b_22', '_atom_sites_fract_transform.mat_21', '_atom_type.radius_bond', '_atom_type.element_symbol', '_atom_sites_fract_transform.mat_32', '_geom_torsion.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_site.fract_x', '_atom_site_aniso.b_33_su', '_geom_contact.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_22', '_atom_sites_cartn_transform.mat_11', '_geom_bond.atom_site_label_1', '_diffrn_reflns_transf_matrix.21', '_refln.index_k', '_diffrn_refln.angle_phi', '_atom_site.cartn_y', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns_transf_matrix.31', '_reflns.limit_h_min', '_cell.length_b', '_display_colour.red', '_geom_hbond.site_symmetry_a', '_exptl_crystal_face.index_k', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.vec_1', '_geom_torsion.atom_site_label_3', '_atom_type_scat.cromer_mann_a2', '_diffrn_source.target', '_atom_site_aniso.u_22', '_atom_site.label', '_geom_hbond.atom_site_label_a', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.u_13', '_atom_type_scat.cromer_mann_a3', '_atom_sites_cartn_transform.mat_32'] 228s TEMPL_ATTR1.4.08 is a DDLm dictionary 228s Import mode All applied to following frames 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_attr.cif to cached dictionaries 228s COM_VAL1.4.05 is a DDLm dictionary 228s Import mode All applied to following frames 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.q9G4R8/build.PVR/src/dictionaries/templ_enum.cif to cached dictionaries 228s Loopable cats:['diffrn_refln', 'space_group_symop', 'geom_angle', 'chemical_conn_atom', 'geom_torsion', 'diffrn_attenuator', 'reflns_class', 'diffrn_standard_refln', 'atom_site_aniso', 'atom_type_scat', 'cell_measurement_refln', 'reflns_scale', 'diffrn_orient_refln', 'audit_link', 'audit_author', 'citation_author', 'publ_author', 'refln', 'space_group_generator', 'display_colour', 'citation_editor', 'refine_ls_class', 'publ_body', 'journal_index', 'diffrn_radiation_wavelength', 'geom_contact', 'diffrn_scale_group', 'citation', 'geom_hbond', 'model_site', 'atom_type', 'exptl_crystal_face', 'audit_contact_author', 'geom_bond', 'diffrn_reflns_class', 'space_group_wyckoff', 'valence_param', 'chemical_conn_bond', 'atom_site', 'reflns_shell', 'valence_ref', 'publ_manuscript_incl_extra', 'publ_contact_author'] 228s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 228s Expansion cat/obj values: {('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('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', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13']} 228s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'reflns_class': [['_reflns_class.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'publ_author': [['_publ_author.name']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_body': [['_publ_body.label']], 'journal_index': [['_journal_index.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation': [['_citation.id']], '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']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_contact_author': [['_audit_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'valence_param': [['_valence_param.id']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'publ_contact_author': [['_publ_contact_author.name']]} 228s Doing full dictionary initialisation 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _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: _diffrn_reflns_transf_matrix.tij 228s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 228s Target id: _atom_site.site_symmetry_multiplicity 228s Found explicit loop category alias: a for atom_site 228s Target id: _diffrn_refln.hkl 228s Found explicit loop category alias: a for diffrn_refln 228s Target id: geom_torsion 228s Syntax error at position 1410, line 169185 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: _geom_hbond.angle_dha 228s Found explicit loop category alias: a for geom_hbond 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: _diffrn_standard_refln.hkl 228s Found explicit loop category alias: d for diffrn_standard_refln 228s Target id: _cell.convert_uij_to_betaij 228s Found explicit loop category alias: c for cell 228s Target id: _refln.f_meas_su 228s Target id: _diffrn_orient_matrix.ubij 228s Found explicit loop category alias: o for diffrn_orient_matrix 228s Target id: _refln.b_calc 228s Target id: _space_group.crystal_system 228s Target id: _atom_sites_cartn_transform.mat_21 228s Target id: _atom_type_scat.dispersion_real 228s Found explicit loop category alias: q for atom_type_scat 228s Target id: _space_group.multiplicity 228s Target id: _cell.reciprocal_length_a 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: _atom_sites_cartn_transform.mat_23 228s Target id: _model_site.fract_xyz 228s Found explicit loop category alias: m for model_site 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_site 228s Target id: _atom_type_scat.dispersion 228s Found explicit loop category alias: s for atom_type_scat 228s Target id: _atom_sites_cartn_transform.mat_33 228s Target id: _refln.f_calc 228s Target id: _cell.reciprocal_angle_beta 228s Found explicit loop category alias: c for cell 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: _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: _refln.f_squared_meas 228s Target id: _refln.f_complex 228s Found explicit loop category alias: r for refln 228s Found category used as item tag: subscribing 228s Set sub_subject to atom_type_scat 228s Target id: _cell.vector_b 228s Target id: _atom_sites_fract_transform.vector 228s Found explicit loop category alias: t for atom_sites_fract_transform 228s Target id: _cell.reciprocal_vector_a 228s Found explicit loop category alias: c for cell 228s Target id: _cell.convert_uiso_to_uij 228s Found explicit loop category alias: c for cell 228s Target id: _cell.reciprocal_orthogonal_matrix 228s Target id: _cell.metric_tensor 228s Found explicit loop category alias: c for cell 228s Target id: _cell.orthogonal_matrix 228s Found explicit loop category alias: c for cell 228s Target id: _atom_sites_cartn_transform.matrix 228s Target id: _refln.hkl 228s Found explicit loop category alias: r for refln 228s Target id: _space_group_symop.seitz_matrix 228s Target id: _atom_sites_cartn_transform.mat_13 228s Target id: _atom_site_aniso.type_symbol 228s Target id: _atom_type.number_in_cell 228s Found explicit loop category alias: t for atom_type 228s Target id: _space_group_symop.id 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: _refln.f_squared_calc 228s Target id: _diffrn_orient_refln.hkl 228s Found explicit loop category alias: a for diffrn_orient_refln 228s Target id: _cell.reciprocal_length_c 228s Target id: _cell.reciprocal_vector_c 228s Found explicit loop category alias: c for cell 228s Target id: _cell.atomic_mass 228s Target id: _diffrn_reflns.limit_min 228s Found explicit loop category alias: t for diffrn_reflns 228s Target id: _exptl_crystal.density_diffrn 228s Target id: _refln.a_meas 228s Target id: _atom_site_aniso.matrix_u 228s Found explicit loop category alias: a for atom_site_aniso 228s Target id: _refln.f_meas 228s Target id: geom_contact 228s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 228s __pyallitems = {'_model_site.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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.tensor_beta 228s Found explicit loop category alias: a for atom_site 228s Target id: _model_site.radius_bond 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: _cell.vector_c 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_site.cartn_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _refln.b_meas 228s Target id: _refln.f_squared_meas_su 228s Target id: _cell.vector_a 228s Target id: _cell.reciprocal_angle_gamma 228s Found explicit loop category alias: c for cell 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_aniso.U_12_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_4', '_atom_site.Cartn_xyz', '_atom_site.label_component_5', '_atom_site.site_symmetry_multiplicity', '_atom_site.label_component_3', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_13_su', '_atom_site.Cartn_x_su', '_atom_site.disorder_group', '_atom_site_aniso.B_13', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.label_component_6', '_atom_site_aniso.B_11_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.ratio', '_atom_site.Cartn_x', '_atom_site.site_symmetry_order', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_y', '_atom_site.refinement_flags_adp', '_atom_site.Cartn_z', '_atom_site.Cartn_y', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv_su', '_atom_site.attached_hydrogens', '_atom_site.adp_type', '_atom_site_aniso.B_22', '_atom_site_aniso.U_33_su', '_atom_site.constraints', '_atom_site.refinement_flags', '_atom_site.U_equiv_geom_mean', '_atom_site.Wyckoff_symbol', '_atom_site.occupancy_su', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.Cartn_y_su', '_atom_site.label_component_1', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12', '_atom_site.B_equiv_geom_mean', '_atom_site.type_symbol', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site_aniso.B_11', '_atom_site.fract_z', '_atom_site_aniso.U_23_su', '_atom_site.chemical_conn_number', '_atom_site.restraints', '_atom_site.fract_xyz', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site_aniso.U_33', '_atom_site.label_component_0', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_12_su', '_atom_site.description', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_13', '_atom_site.disorder_assembly', '_atom_site.fract_x_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_13_su', '_atom_site.fract_y_su', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_23'} 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.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.operation_xyz'} 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 %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: _exptl_crystal.f_000 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: _model_site.adp_eigen_system 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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.radius_contact', '_model_site.adp_matrix_beta', '_model_site.fract_xyz', '_model_site.adp_eigen_system', '_model_site.mole_index', '_model_site.symop', '_model_site.type_symbol', '_model_site.Cartn_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.display_colour', '_model_site.label'} 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: _atom_type.radius_contact 228s Target id: _refln.phase_calc 228s Target id: _refine_diff.density_max 228s Target id: _space_group_symop.r 228s Target id: _exptl_crystal_face.hkl 228s Found explicit loop category alias: f for exptl_crystal_face 228s Target id: _refine_ls.f_calc_precision 228s Target id: _cell.reciprocal_length_b 228s Target id: _diffrn_reflns.limit_max 228s Found explicit loop category alias: t for diffrn_reflns 228s Target id: _refln.sin_theta_over_lambda 228s Found explicit loop category alias: r for refln 228s Target id: _atom_sites_cartn_transform.mat_12 228s Target id: _refine_ls.r_factor_all 228s Target id: _refln.d_spacing 228s Target id: _cell.reciprocal_metric_tensor 228s Found explicit loop category alias: c for cell 228s Target id: _atom_type.key 228s Target id: _atom_sites_fract_transform.matrix 228s Found explicit loop category alias: a for atom_sites_fract_transform 228s Target id: _atom_type_scat.cromer_mann_coeffs 228s Found explicit loop category alias: t for atom_type_scat 228s Target id: _display_colour.rgb 228s Found explicit loop category alias: c for display_colour 228s Target id: _atom_sites_cartn_transform.vector 228s Target id: _refln.form_factor_table 228s Found explicit loop category alias: r for refln 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: _refine_diff.density_min 228s Target id: _atom_sites_cartn_transform.mat_22 228s Target id: _atom_sites_cartn_transform.mat_11 228s Target id: _model_site.type_symbol 228s Target id: _reflns_shell.d_res_limits 228s Found explicit loop category alias: s for reflns_shell 228s Target id: _model_site.cartn_xyz 228s Found explicit loop category alias: m for model_site 228s Target id: _cell.volume 228s Found explicit loop category alias: c for cell 228s Target id: _reflns.limit_max 228s Found explicit loop category alias: t for reflns 228s Target id: _cell.reciprocal_vector_b 228s Found explicit loop category alias: c for cell 228s Target id: _refln.a_calc 228s Target id: _atom_site.type_symbol 228s Target id: _atom_sites_cartn_transform.mat_31 228s Target id: _refine_diff.density_rms 228s Target id: _atom_site.fract_xyz 228s Found explicit loop category alias: a for atom_site 228s Target id: _atom_site_aniso.matrix_b 228s Found explicit loop category alias: a for atom_site_aniso 228s Target id: _exptl_crystal.colour 228s Target id: _reflns.limit_min 228s Found explicit loop category alias: t for reflns 228s Target id: _space_group_symop.t 228s Target id: _atom_sites_cartn_transform.mat_32 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 AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 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 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 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 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 }"] 229s 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 }'] 229s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 229s def SymKey (s,ciffile): 229s if s=='.': 229s n = 1 229s 229s else: 229s n = int( s[0]) 229s 229s SymKey = n 229s 229s 229s return SymKey 229s 229s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 229s def AtomType (s,ciffile): 229s m = len( s) 229s n = 1 229s 229s if m>1 and s[1] not in '0123456789': 229s n = 2 229s 229s 229s if m>2 and s[2] in '+-': 229s n = 3 229s 229s 229s if m>3 and s[3] in '+-': 229s n = 4 229s 229s 229s AtomType = s[0:n] 229s 229s 229s return AtomType 229s 229s Set sub_subject to space_group_symop 229s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 229s def SymEquiv (c,x,ciffile): 229s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 229s 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)) 229s 229s 229s return SymEquiv 229s 229s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 229s def Closest (v,w,ciffile): 229s d = numpy.subtract(v,w) 229s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 229s 229s Closest = list( [drel_runtime.drel_add(v,t),t]) 229s 229s 229s return Closest 229s 229s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 229s def SymLat (s,ciffile): 229s if s[0]==' ': 229s v = StarList([5,5,5]) 229s 229s else: 229s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 229s 229s SymLat = numpy.subtract(v,5) 229s 229s 229s return SymLat 229s 229s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 229s def Symop (n,t,ciffile): 229s d = drel_runtime.drel_add(t,5) 229s 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])) 229s 229s 229s return Symop 229s 229s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 229s def SeitzFromJones (j,ciffile): 229s joneschrs = "123456xyz/,+- " 229s 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') 229s 229s axis = 0 229s 229s sign = 1 229s 229s inum = 0 229s 229s for i in range(0,numpy.subtract(len( j),1)+1,1): 229s c = j[i] 229s if c not in joneschrs: 229s print( 'illegal char in symmetry xyz') 229s 229s 229s if c==' ': 229s continue 229s 229s 229s if c==',': 229s axis = drel_runtime.aug_add(axis,1) 229s inum = 0 229s 229s sign = 1 229s 229s 229s elif c=='+': 229s sign = drel_runtime.drel_dot(+1,1) 229s 229s elif c=='-': 229s sign = drel_runtime.drel_dot(-1,1) 229s 229s elif c=='x': 229s s[axis,0] = sign 229s 229s elif c=='y': 229s s[axis,1] = sign 229s 229s elif c=='z': 229s s[axis,2] = sign 229s 229s else: 229s if inum==0: 229s m = int( c) 229s 229s if inum==1 and c!='/': 229s print( 'illegal num in symmetry xyz') 229s 229s 229s if inum==2: 229s n = int( c) 229s if n==5: 229s print( 'illegal translation in symmetry xyz') 229s 229s 229s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 229s 229s sign = 1 229s 229s 229s 229s inum = drel_runtime.aug_add(inum,1) 229s 229s 229s 229s 229s 229s SeitzFromJones = s 229s 229s 229s return SeitzFromJones 229s 229s demo_dic0.1.1 is a DDLm dictionary 229s Import mode All applied to following frames 229s [] 229s Loopable cats:['diffrn_refln', 'diffrn_scan', 'diffrn_radiation_wavelength', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'diffrn_scan_frame_monitor', 'array_structure_list_section', 'array_intensities', 'diffrn_detector_monolithic', 'diffrn_scan_frame', 'array_data', 'diffrn_scan_axis', 'axis', 'diffrn_detector_axis', 'full_frame', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_detector', 'simple_array_axis', 'array_structure', 'diffrn_scan_frame_axis', 'goniometer_axis', 'diffrn_radiation', 'simple_data_axis', 'diffrn_scan_simple', 'diffrn_measurement', 'array_structure_list', 'detector_axis', 'scan_array_data', 'array_element_size', 'array_structure_list_axis', 'diffrn_measurement_axis'] 229s Expansion list:{} 229s Expansion cat/obj values: {} 229s Keys for categories{'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'simple_array_axis': [['_detector_axis.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'detector_axis': [['_detector_axis.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']]} 229s Doing full dictionary initialisation 229s Target id: _diffrn_scan.number_of_scanned_axes 229s Found explicit loop category alias: ds for diffrn_scan 229s Target id: _simple_array_axis.vector_convention2 229s Found explicit loop category alias: saa for simple_array_axis 229s Target id: diffrn_scan_simple_frames 229s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 229s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_scan_array_data.scan_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 229s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 229s __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)]]}) 229s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 229s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 229s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 229s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 229s __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))])]}) 229s 229s 229s 229s 229s Target id: _diffrn_detector.number_of_elements 229s Found explicit loop category alias: dd for diffrn_detector 229s Target id: _full_frame.scan_id 229s Target id: _axis.vector[1] 229s Target id: _diffrn_detector_element.key 229s Target id: _diffrn_scan.frame_id_start 229s Found explicit loop category alias: ds for diffrn_scan 229s Target id: _diffrn_scan.number_of_detectors 229s Target id: diffrn_scan_frame 229s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 229s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 229s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 229s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 229s 229s 229s 229s Target id: array_data 229s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 229s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.array_data'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for __pi2 in __loop_range2: 229s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 229s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 229s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 229s 229s 229s 229s 229s Target id: _full_frame.id 229s Target id: _axis.vector_convention2 229s Target id: _axis.offset 229s Target id: _diffrn_scan_frame.key 229s Target id: _diffrn_data_frame.key 229s Found explicit loop category alias: ddf for diffrn_data_frame 229s Target id: _full_frame.frame_id 229s Target id: _axis.vector 229s Target id: _simple_array_axis.offset_convention2 229s Found explicit loop category alias: saa for simple_array_axis 229s Target id: simple_array_axis 229s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 229s seen_sets = list() 229s seen_axes = list() 229s coupled_sets = list() 229s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 229s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 229s 229s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 229s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 229s 229s else: 229s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 229s 229s 229s 229s coupled_axes = list() 229s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for __pi2 in __loop_range2: 229s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 229s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 229s 229s 229s __pyallitems = {'_axis.rotation_axis', '_axis.vector', '_axis.id', '_axis.offset[1]', '_axis.vector[3]', '_axis.vector_convention2', '_axis.equipment_component', '_axis.system', '_axis.offset', '_axis.depends_on', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[3]', '_axis.vector[2]', '_axis.equipment', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.key'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_axis.id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for __pi2 in __loop_range2: 229s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 229s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 229s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 229s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 229s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 229s 229s 229s 229s 229s Target id: _diffrn_detector_monolithic_element.key 229s Target id: _axis.key 229s Target id: _diffrn_scan_simple_frames.id 229s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 229s Target id: _diffrn_data_frame.detector_element_key 229s Target id: _diffrn_scan_axis.key 229s Target id: _scan_array_data.array_data 229s Found explicit loop category alias: sad for scan_array_data 229s Set sub_subject to diffrn_scan 229s Set sub_subject to diffrn_scan_frame 229s Set sub_subject to full_frame 229s Set sub_subject to array_data 229s Target id: simple_data_axis 229s Set sub_subject to diffrn_scan 229s Set sub_subject to full_frame 229s Set sub_subject to diffrn_scan_simple 229s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 229s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_scan_array_data.scan_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 229s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 229s 229s frame_key = StarList([scan_id,one_frame_id]) 229s 229s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 229s 229s maxprec = 0 229s 229s __pyallitems = {'_array_structure_list.direction', '_array_structure_list.array_id', '_array_structure_list.array_section_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.id', '_array_structure_list.axis_set_id', '_array_structure_list.precedence'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_array_structure_list.array_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range2 = range(len(ciffile[__pycitems[0]])) 229s for __pi2 in __loop_range2: 229s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 229s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 229s precedence = ciffile["_array_structure_list.precedence"][__pi2] 229s 229s maxprec = max( StarList([maxprec,precedence])) 229s 229s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.reference_angle'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range3 = range(len(ciffile[__pycitems[0]])) 229s for __pi3 in __loop_range3: 229s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 229s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 229s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 229s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 229s 229s 229s 229s 229s 229s 229s 229s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 229s __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')]}) 229s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 229s 229s 229s 229s 229s Target id: _array_structure_list.id 229s Target id: _diffrn_scan_simple.axis_id 229s Found explicit loop category alias: dss for diffrn_scan_simple 229s Target id: _axis.offset_convention2 229s Target id: _axis.vector[2] 229s Target id: _axis.vector[3] 229s Target id: _array_structure_list_axis.id 229s Target id: scan_array_data 229s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 229s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 229s print('names in cat = %s' % repr(__pyallitems)) 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('names in cat -> %s' % repr(__pycitems)) 229s if len(__pycitems)==0: 229s __pydummy = ciffile['_'] 229s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 229s print('After category creation, names in cat ->' + repr(__pycitems)) 229s 229s __loop_range1 = range(len(ciffile[__pycitems[0]])) 229s for __pi1 in __loop_range1: 229s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 229s 229s 229s 229s All recursive calls will set allow_defaults to False 229s Recursion watch: call stack: ['_detector_axis.id'] 229s Aliases for _detector_axis.id: [] 229s **Now constructing category detector_axis using DDLm attributes** 229s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 229s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 229s Aliases for _axis.key: [] 229s Executing function for _axis.key: 229s _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'] 229s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 229s Function passed variables 'goniometer_phi' 'goniometer' 229s Function passed variables 'source' 'source' 229s Function passed variables 'gravity' 'gravity' 229s Function passed variables 'detector_z' 'detector' 229s Function passed variables 'detector_y' 'detector' 229s Function passed variables 'detector_x' 'detector' 229s Function passed variables 'detector_pitch' 'detector' 229s Function passed variables 'element_x' 'detector' 229s Function passed variables 'element_y' 'detector' 229s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.offset[3]', '_axis.equipment', '_axis.id', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]'] 229s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 229s _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']] 229s 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']} 229s 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']] 229s Source dataname set: {'offset_2', 'id', 'offset', 'depends_on', 'rotation_axis', 'type', 'vector_2', 'system', 'offset_1', 'offset_3', 'vector_convention2', 'vector', 'vector_1', 'equipment_component', 'offset_convention2', 'equipment', 'vector_3', 'key', 'rotation'} 229s Target dataname set: {'vector_convention2', 'id', 'vector', 'offset', 'type'} 229s Projecting through following datanames from axis to detector_axis{'vector_convention2', 'vector', 'offset', 'type'} 229s _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']] 229s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 229s Aliases for _axis.vector_convention2: [] 229s Executing function for _axis.vector_convention2: 229s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2', '_axis.vector'] 229s Aliases for _axis.vector: [] 229s Executing function for _axis.vector: 229s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 229s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 229s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 229s Function passed variables 1.0 0.0 0.0 229s Function passed variables 0.0 0.0 1.0 229s Function passed variables 0.0 -1.0 0.0 229s Function passed variables 0.0 0.0 -1.0 229s Function passed variables 0.0 1.0 0.0 229s Function passed variables 1.0 0.0 0.0 229s Function passed variables 0.0 1.0 0.0 229s Function passed variables 1.0 0.0 0.0 229s Function passed variables 0.0 1.0 0.0 229s Adding _axis.vector, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.offset[3]', '_axis.equipment', '_axis.key', '_axis.id', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]'] 229s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 229s _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]] 229s 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']} 229s 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]] 229s Function passed variables [1.0, 0.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, 0.0, 1.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, 0.0, 1.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, -1.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, -1.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, 0.0, -1.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, 0.0, -1.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, 1.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [1.0, 0.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, 1.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [1.0, 0.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [1.0, 0.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Function passed variables [0.0, 1.0, 0.0] 229s Multiply -1 and 1 229s Multiply -1 and 1 229s Multiply [0.0, 1.0, 0.0] and array([[-1, 0, 0], 229s [ 0, 1, 0], 229s [ 0, 0, -1]]) 229s Adding _axis.vector_convention2, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.offset[3]', '_axis.equipment', '_axis.vector', '_axis.key', '_axis.id', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]'] 229s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 229s _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]] 229s 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']} 229s 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]] 229s _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']] 229s _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]] 229s _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']] 229s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 229s Aliases for _axis.offset: [] 229s Executing function for _axis.offset: 229s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 229s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 229s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables 0.0 0.0 0.0 229s Function passed variables -105.108 107.865 0.0 229s Function passed variables 0.0 0.0 0.0 229s Adding _axis.offset, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.vector_convention2', '_axis.offset[3]', '_axis.equipment', '_axis.vector', '_axis.key', '_axis.id', '_axis.vector[2]', '_axis.type', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]'] 229s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 229s _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]] 229s 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']} 229s 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]] 229s _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']] 229s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 229s Adding _detector_axis.id, found pre-existing names: [] 229s _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']] 229s _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']] 229s _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']] 229s 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']} 229s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id'] 229s _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']] 229s _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]] 229s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2']} 229s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2'] 229s _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']] 229s _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]] 229s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector']} 229s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector'] 229s _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']] 229s _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]] 230s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector', '_detector_axis.offset']}...... 230s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.offset', '_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector'] 230s _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]] 230s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 230s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector_convention2', '_detector_axis.vector', '_detector_axis.offset', '_detector_axis.type']} 230s Fixing item order for ['_detector_axis.id'] 230s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.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.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation']} 230s 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']] 230s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 230s DDL_DIC3.11.05 is a DDLm dictionary 230s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 230s DDL_DIC3.11.05 is a DDLm dictionary 230s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 230s DDL_DIC3.11.05 is a DDLm dictionary 230s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 230s DDL_DIC3.11.05 is a DDLm dictionary 230s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 230s DDL_DIC3.11.05 is a DDLm dictionary 230s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 230s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit'., 'method', 'category_key', 'enumeration_set']....... 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s New name: _external_cat.junkjunk 231s New name: _some_other_cat.more_junk 231s 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'] 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.08 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 231s New name: _external_cat.junkjunk 231s DDL_DIC3.11.05 is a DDLm dictionary 231s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set']....../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 231s self.setUp() 231s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s ............../tmp/autopkgtest.q9G4R8/build.PVR/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 232s cif_as_text = open('tests/test.cif','r').read() 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s ... 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s New name: _description.junkjunk 232s Real name for new definition is _description.junkjunk 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s New name: _description.junkjunk 232s 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'] 232s Writing DDL_DIC, 232s All blocks output. 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s DDL_DIC3.11.05 is a DDLm dictionary 232s Loopable cats:['dictionary_valid', 'dictionary_xref', 'alias', 'enumeration_default', 'description_example', 'dictionary_audit', 'method', 'category_key', 'enumeration_set'] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']], 'alias': [['_alias.definition_id']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'dictionary_audit': [['_dictionary_audit.version']], 'method': [['_method.purpose']], 'category_key': [['_category_key.name']], 'enumeration_set': [['_enumeration_set.state']]} 232s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 232s WARNING: ValidCifFile will be removed in the next release. 232s anbf_novel1.0 is a DDL1 dictionary 232s 1 invalid items found 232s 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 232s Writing Testblock, 232s All blocks output. 232s Writing tough_one, 232s Found line folded string for prefixing... 232s All blocks output. 232s Found prefix CIF:> 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output. 232s Writing Testblock, 232s All blocks output...6:17: Trying to find one of data_value_1, start_sc_line 232s > _item_3 [can_have_bracket_here_if_1.0] 232s > ^ 232s ....6:17: Trying to find one of data_value_1, start_sc_line 232s > _item_3 [can_have_bracket_here_if_1.0] 232s > ^ 232s ................................./tmp/autopkgtest.q9G4R8/build.PVR/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 232s open(self.testfile,"w").write(self.cf.WriteOut()) 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s ./tmp/autopkgtest.q9G4R8/build.PVR/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 232s open(self.testfile,"w").write(self.cf.WriteOut()) 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s ./tmp/autopkgtest.q9G4R8/build.PVR/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 232s open(self.testfile,"w").write(self.cf.WriteOut()) 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 232s > _item_1 ''' ''' ''' 232s > ^ 232s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 232s > _item_1 """ """ """ 232s > ^ 232s ./tmp/autopkgtest.q9G4R8/build.PVR/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 232s s = open("tests/cif_template.cif","r").read() 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 232s template_string = open(template_file).read() 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 232s .. 232s ---------------------------------------------------------------------- 232s Ran 182 tests in 106.599s 232s 232s OK (skipped=1, expected failures=2) 232s 232s Writing Testblock, 232s All blocks output. 232s Writing Test, 232s All blocks output. 232s 232s loop_ 232s _Item_Name_1 232s _item_name#2 232s _item_%$#3 232s 1 'hello' 15.462 232s 2 'good_bye' -99.34 232s 3 'a space' 10804 232s 4 '# 4' 0.0001 232s _non_loop_item 'Non loop string item' 232s _number_item 15.65 232s _planet 'Saturn' 232s _satellite 'Titan' 232s _rings 'True' 232s loop_ 232s _ck_1 232s _Ck_2 232s _stuff 232s '1' 'ho' 'Q' 232s '1' 'ho' 'W' 232s '1' 'ho' 'E' 232s '2' 'ho' 'R' 232s '2' 'ho' 'T' 232s '2' 'ho' 'Y' 232s '3' 'ho' 'U' 232s '3' 'ho' 'I' 232s '3' 'ho' 'O' 232s Compound keyed packet: ['2', 'b', 'Y'] 232s Keyed packet: [2, 'good_bye', -99.34] 232s Test pack: [1, 'hello', 15.462] 232s Test pack: [2, 'good_bye', -99.34] 232s Test pack: [3, 'a space', 10804] 232s Test pack: [4, '# 4', 0.0001] 232s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 232s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 232s Before packet removal 232s 232s loop_ 232s _Item_Name_1 232s _item_name#2 232s _item_%$#3 232s 1 'hello' 15.462 232s 2 'good_bye' -99.34 232s 3 'a space' 10804 232s 4 '# 4' 0.0001 232s _non_loop_item 'Non loop string item' 232s _number_item 15.65 232s _planet 'Saturn' 232s _satellite 'Titan' 232s _rings 'True' 232s loop_ 232s _ck_1 232s _Ck_2 232s _stuff 232s '1' 'r' 'Q' 232s '1' 'g' 'W' 232s '1' 'b' 'E' 232s '2' 'r' 'R' 232s '2' 'g' 'T' 232s '2' 'b' 'Y' 232s '3' 'r' 'U' 232s '3' 'g' 'I' 232s '3' 'b' 'O' 232s After packet 3 removal: 232s Keyed packet: [2, 'good_bye', -99.34] 232s Keyed packet: [4, '# 4', 0.0001] 232s After packet removal: 232s 232s loop_ 232s _Item_Name_1 232s _item_name#2 232s _item_%$#3 232s 1 'hello' 15.462 232s 2 'good_bye' -99.34 232s 4 '# 4' 0.0001 232s _non_loop_item 'Non loop string item' 232s _number_item 15.65 232s _planet 'Saturn' 232s _satellite 'Titan' 232s _rings 'True' 232s loop_ 232s _ck_1 232s _Ck_2 232s _stuff 232s '1' 'r' 'Q' 232s '1' 'g' 'W' 232s '1' 'b' 'E' 232s '2' 'r' 'R' 232s '2' 'g' 'T' 232s '2' 'b' 'Y' 232s '3' 'r' 'U' 232s '3' 'g' 'I' 232s '3' 'b' 'O' 232s Writing Toplevel, 232s All blocks output. 232s 232s ########################################################################## 232s # Crystallographic Information Format file 232s # Produced by PyCifRW module 232s # 232s # This is a CIF file. CIF has been adopted by the International 232s # Union of Crystallography as the standard for data archiving and 232s # transmission. 232s # 232s # For information on this file format, follow the CIF links at 232s # http://www.iucr.org 232s ########################################################################## 232s 232s data_Toplevel 232s 232s 232s save_1 232s 232s _s1_item1 b 232s 232s save_ 232s 232s 232s save_12 232s 232s _s12_item1 c 232s 232s save_ 232s 232s 232s save_13 232s 232s _s13_item1 d 232s 232s save_ 232s 232s 232s save_2 232s 232s _s2_item1 f 232s 232s save_ 232s 232s 232s save_21 232s 232s _s21_item1 g 232s 232s save_ 232s 232s 232s save_211 232s 232s _s211_item1 h 232s 232s save_ 232s 232s 232s save_212 232s 232s _s212_item1 i 232s 232s save_ 232s 232s 232s save_22 232s 232s _s22_item1 j 232s 232s save_ 232s 232s 232s save_toplevel 232s 232s _item_1 k 232s 232s save_ 232s 232s _item_1 a 232s _item_2 e 232s Writing testblock, 232s All blocks output. 232s Writing testblock, 232s All blocks output. 232s vector is ['1', '2', '3'] 232s Writing testblock, 232s All blocks output. 232s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 232s next end 1 232s next end 78 232s Start 11, last_end 1 232s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 232s Start 29, last_end 1 232s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 232s next end 1 232s next end 78 232s Start 11, last_end 1 232s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 232s Start 29, last_end 1 232s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 232s next end 1 232s next end 78 232s Start 11, last_end 1 232s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 232s Start 29, last_end 1 232s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 232s Writing test, 232s All blocks output. 232s autopkgtest [09:31:17]: test command1: -----------------------] 234s command1 PASS 234s autopkgtest [09:31:19]: test command1: - - - - - - - - - - results - - - - - - - - - - 234s autopkgtest [09:31:19]: test pybuild-autopkgtest: preparing testbed 236s Reading package lists... 236s Building dependency tree... 236s Reading state information... 237s Starting pkgProblemResolver with broken count: 0 237s Starting 2 pkgProblemResolver with broken count: 0 237s Done 237s The following additional packages will be installed: 237s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 237s cpp-14-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper debugedit 237s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 237s g++-14-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-14 237s gcc-14-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 237s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 237s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 237s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 237s libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 237s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib 237s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 237s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 237s python3-iniconfig python3-packaging python3-pluggy python3-pytest 237s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 237s zlib1g-dev 237s Suggested packages: 237s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 237s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 237s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 237s gdb-aarch64-linux-gnu gettext-doc libasprintf-dev libgettextpo-dev 237s libstdc++-14-doc libtool-doc gfortran | fortran95-compiler gcj-jdk m4-doc 237s libmail-box-perl python3.13-venv python3.13-doc binfmt-support 237s Recommended packages: 237s libarchive-cpio-perl javascript-common libltdl-dev texlive 237s libmail-sendmail-perl 237s The following NEW packages will be installed: 237s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 237s cpp cpp-14 cpp-14-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper 237s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 237s g++-14-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-14 237s gcc-14-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 237s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 237s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 237s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 237s libpython3-all-dev libpython3-dev libpython3.12-dev libpython3.13 237s libpython3.13-dev libpython3.13-minimal libpython3.13-stdlib 237s libstdc++-14-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 237s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 237s python3-iniconfig python3-packaging python3-pluggy python3-pytest 237s python3.12-dev python3.13 python3.13-dev python3.13-minimal tex-common 237s zlib1g-dev 238s 0 upgraded, 72 newly installed, 0 to remove and 0 not upgraded. 238s Need to get 87.3 MB/87.3 MB of archives. 238s After this operation, 314 MB of additional disk space will be used. 238s Get:1 /tmp/autopkgtest.q9G4R8/2-autopkgtest-satdep.deb autopkgtest-satdep arm64 0 [800 B] 238s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.13-minimal arm64 3.13.0-2 [877 kB] 238s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.13-minimal arm64 3.13.0-2 [2100 kB] 238s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 m4 arm64 1.4.19-4build1 [240 kB] 238s Get:5 http://ftpmaster.internal/ubuntu plucky/main arm64 autoconf all 2.72-3 [382 kB] 239s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 autotools-dev all 20220109.1 [44.9 kB] 239s Get:7 http://ftpmaster.internal/ubuntu plucky/main arm64 automake all 1:1.16.5-1.3ubuntu1 [558 kB] 239s Get:8 http://ftpmaster.internal/ubuntu plucky/main arm64 autopoint all 0.22.5-2 [616 kB] 239s Get:9 http://ftpmaster.internal/ubuntu plucky/main arm64 libisl23 arm64 0.27-1 [676 kB] 239s Get:10 http://ftpmaster.internal/ubuntu plucky/main arm64 libmpc3 arm64 1.3.1-1build2 [56.8 kB] 239s Get:11 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [10.6 MB] 240s Get:12 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14 arm64 14.2.0-8ubuntu1 [1028 B] 240s Get:13 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [5452 B] 240s Get:14 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp arm64 4:14.1.0-2ubuntu1 [22.5 kB] 240s Get:15 http://ftpmaster.internal/ubuntu plucky/main arm64 libcc1-0 arm64 14.2.0-8ubuntu1 [49.7 kB] 240s Get:16 http://ftpmaster.internal/ubuntu plucky/main arm64 libgomp1 arm64 14.2.0-8ubuntu1 [145 kB] 240s Get:17 http://ftpmaster.internal/ubuntu plucky/main arm64 libitm1 arm64 14.2.0-8ubuntu1 [27.8 kB] 240s Get:18 http://ftpmaster.internal/ubuntu plucky/main arm64 libasan8 arm64 14.2.0-8ubuntu1 [2893 kB] 240s Get:19 http://ftpmaster.internal/ubuntu plucky/main arm64 liblsan0 arm64 14.2.0-8ubuntu1 [1283 kB] 240s Get:20 http://ftpmaster.internal/ubuntu plucky/main arm64 libtsan2 arm64 14.2.0-8ubuntu1 [2686 kB] 240s Get:21 http://ftpmaster.internal/ubuntu plucky/main arm64 libubsan1 arm64 14.2.0-8ubuntu1 [1151 kB] 240s Get:22 http://ftpmaster.internal/ubuntu plucky/main arm64 libhwasan0 arm64 14.2.0-8ubuntu1 [1598 kB] 240s Get:23 http://ftpmaster.internal/ubuntu plucky/main arm64 libgcc-14-dev arm64 14.2.0-8ubuntu1 [2594 kB] 240s Get:24 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [20.9 MB] 241s Get:25 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14 arm64 14.2.0-8ubuntu1 [518 kB] 241s Get:26 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [1200 B] 241s Get:27 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc arm64 4:14.1.0-2ubuntu1 [4994 B] 241s Get:28 http://ftpmaster.internal/ubuntu plucky/main arm64 libstdc++-14-dev arm64 14.2.0-8ubuntu1 [2476 kB] 241s Get:29 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14-aarch64-linux-gnu arm64 14.2.0-8ubuntu1 [12.1 MB] 241s Get:30 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14 arm64 14.2.0-8ubuntu1 [19.9 kB] 241s Get:31 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-aarch64-linux-gnu arm64 4:14.1.0-2ubuntu1 [958 B] 241s Get:32 http://ftpmaster.internal/ubuntu plucky/main arm64 g++ arm64 4:14.1.0-2ubuntu1 [1080 B] 241s Get:33 http://ftpmaster.internal/ubuntu plucky/main arm64 build-essential arm64 12.10ubuntu1 [4932 B] 241s Get:34 http://ftpmaster.internal/ubuntu plucky/main arm64 libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 241s Get:35 http://ftpmaster.internal/ubuntu plucky/main arm64 libtool all 2.4.7-7build1 [166 kB] 241s Get:36 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-autoreconf all 20 [16.1 kB] 241s Get:37 http://ftpmaster.internal/ubuntu plucky/main arm64 libarchive-zip-perl all 1.68-1 [90.2 kB] 241s Get:38 http://ftpmaster.internal/ubuntu plucky/main arm64 libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 241s Get:39 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-strip-nondeterminism all 1.14.0-1 [5058 B] 241s Get:40 http://ftpmaster.internal/ubuntu plucky/main arm64 debugedit arm64 1:5.1-1 [45.9 kB] 241s Get:41 http://ftpmaster.internal/ubuntu plucky/main arm64 dwz arm64 0.15-1build6 [113 kB] 241s Get:42 http://ftpmaster.internal/ubuntu plucky/main arm64 gettext arm64 0.22.5-2 [930 kB] 241s Get:43 http://ftpmaster.internal/ubuntu plucky/main arm64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 241s Get:44 http://ftpmaster.internal/ubuntu plucky/main arm64 po-debconf all 1.0.21+nmu1 [233 kB] 241s Get:45 http://ftpmaster.internal/ubuntu plucky/main arm64 debhelper all 13.20ubuntu1 [893 kB] 241s Get:46 http://ftpmaster.internal/ubuntu plucky/universe arm64 dh-python all 6.20241024 [112 kB] 241s Get:47 http://ftpmaster.internal/ubuntu plucky/main arm64 libxpm4 arm64 1:3.5.17-1build2 [35.1 kB] 241s Get:48 http://ftpmaster.internal/ubuntu plucky/universe arm64 iconx arm64 9.5.24a-2 [174 kB] 241s Get:49 http://ftpmaster.internal/ubuntu plucky/main arm64 libexpat1-dev arm64 2.6.2-2 [128 kB] 241s Get:50 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 241s Get:51 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 241s Get:52 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-sphinxdoc all 7.4.7-4 [158 kB] 241s Get:53 http://ftpmaster.internal/ubuntu plucky/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu1 [894 kB] 241s Get:54 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.12-dev arm64 3.12.7-3 [5565 kB] 242s Get:55 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libpython3-dev arm64 3.12.7-1 [10.3 kB] 242s Get:56 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.13-stdlib arm64 3.13.0-2 [2073 kB] 242s Get:57 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.13 arm64 3.13.0-2 [2262 kB] 242s Get:58 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.13-dev arm64 3.13.0-2 [5386 kB] 242s Get:59 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libpython3-all-dev arm64 3.12.7-1 [916 B] 242s Get:60 http://ftpmaster.internal/ubuntu plucky/universe arm64 pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 242s Get:61 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.13 arm64 3.13.0-2 [719 kB] 242s Get:62 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-all arm64 3.12.7-1 [890 B] 242s Get:63 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.12-dev arm64 3.12.7-3 [505 kB] 242s Get:64 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-dev arm64 3.12.7-1 [26.7 kB] 242s Get:65 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.13-dev arm64 3.13.0-2 [507 kB] 242s Get:66 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 python3-all-dev arm64 3.12.7-1 [914 B] 242s Get:67 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-iniconfig all 1.1.1-2 [6024 B] 242s Get:68 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-packaging all 24.1-1 [41.4 kB] 242s Get:69 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pluggy all 1.5.0-1 [21.0 kB] 242s Get:70 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pytest all 8.3.3-1 [251 kB] 242s Get:71 http://ftpmaster.internal/ubuntu plucky/universe arm64 tex-common all 6.18 [32.8 kB] 242s Get:72 http://ftpmaster.internal/ubuntu plucky/universe arm64 noweb arm64 2.13-1 [653 kB] 243s Fetched 87.3 MB in 5s (19.2 MB/s) 243s Selecting previously unselected package libpython3.13-minimal:arm64. 243s (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 ... 80875 files and directories currently installed.) 243s Preparing to unpack .../00-libpython3.13-minimal_3.13.0-2_arm64.deb ... 243s Unpacking libpython3.13-minimal:arm64 (3.13.0-2) ... 243s Selecting previously unselected package python3.13-minimal. 243s Preparing to unpack .../01-python3.13-minimal_3.13.0-2_arm64.deb ... 243s Unpacking python3.13-minimal (3.13.0-2) ... 243s Selecting previously unselected package m4. 243s Preparing to unpack .../02-m4_1.4.19-4build1_arm64.deb ... 243s Unpacking m4 (1.4.19-4build1) ... 243s Selecting previously unselected package autoconf. 243s Preparing to unpack .../03-autoconf_2.72-3_all.deb ... 243s Unpacking autoconf (2.72-3) ... 243s Selecting previously unselected package autotools-dev. 243s Preparing to unpack .../04-autotools-dev_20220109.1_all.deb ... 243s Unpacking autotools-dev (20220109.1) ... 244s Selecting previously unselected package automake. 244s Preparing to unpack .../05-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 244s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 245s Selecting previously unselected package autopoint. 245s Preparing to unpack .../06-autopoint_0.22.5-2_all.deb ... 245s Unpacking autopoint (0.22.5-2) ... 245s Selecting previously unselected package libisl23:arm64. 245s Preparing to unpack .../07-libisl23_0.27-1_arm64.deb ... 245s Unpacking libisl23:arm64 (0.27-1) ... 245s Selecting previously unselected package libmpc3:arm64. 246s Preparing to unpack .../08-libmpc3_1.3.1-1build2_arm64.deb ... 246s Unpacking libmpc3:arm64 (1.3.1-1build2) ... 246s Selecting previously unselected package cpp-14-aarch64-linux-gnu. 246s Preparing to unpack .../09-cpp-14-aarch64-linux-gnu_14.2.0-8ubuntu1_arm64.deb ... 246s Unpacking cpp-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 246s Selecting previously unselected package cpp-14. 246s Preparing to unpack .../10-cpp-14_14.2.0-8ubuntu1_arm64.deb ... 246s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 246s Selecting previously unselected package cpp-aarch64-linux-gnu. 246s Preparing to unpack .../11-cpp-aarch64-linux-gnu_4%3a14.1.0-2ubuntu1_arm64.deb ... 246s Unpacking cpp-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 246s Selecting previously unselected package cpp. 246s Preparing to unpack .../12-cpp_4%3a14.1.0-2ubuntu1_arm64.deb ... 246s Unpacking cpp (4:14.1.0-2ubuntu1) ... 246s Selecting previously unselected package libcc1-0:arm64. 246s Preparing to unpack .../13-libcc1-0_14.2.0-8ubuntu1_arm64.deb ... 246s Unpacking libcc1-0:arm64 (14.2.0-8ubuntu1) ... 246s Selecting previously unselected package libgomp1:arm64. 247s Preparing to unpack .../14-libgomp1_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking libgomp1:arm64 (14.2.0-8ubuntu1) ... 247s Selecting previously unselected package libitm1:arm64. 247s Preparing to unpack .../15-libitm1_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking libitm1:arm64 (14.2.0-8ubuntu1) ... 247s Selecting previously unselected package libasan8:arm64. 247s Preparing to unpack .../16-libasan8_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking libasan8:arm64 (14.2.0-8ubuntu1) ... 247s Selecting previously unselected package liblsan0:arm64. 247s Preparing to unpack .../17-liblsan0_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking liblsan0:arm64 (14.2.0-8ubuntu1) ... 247s Selecting previously unselected package libtsan2:arm64. 247s Preparing to unpack .../18-libtsan2_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking libtsan2:arm64 (14.2.0-8ubuntu1) ... 247s Selecting previously unselected package libubsan1:arm64. 247s Preparing to unpack .../19-libubsan1_14.2.0-8ubuntu1_arm64.deb ... 247s Unpacking libubsan1:arm64 (14.2.0-8ubuntu1) ... 248s Selecting previously unselected package libhwasan0:arm64. 248s Preparing to unpack .../20-libhwasan0_14.2.0-8ubuntu1_arm64.deb ... 248s Unpacking libhwasan0:arm64 (14.2.0-8ubuntu1) ... 248s Selecting previously unselected package libgcc-14-dev:arm64. 248s Preparing to unpack .../21-libgcc-14-dev_14.2.0-8ubuntu1_arm64.deb ... 248s Unpacking libgcc-14-dev:arm64 (14.2.0-8ubuntu1) ... 248s Selecting previously unselected package gcc-14-aarch64-linux-gnu. 248s Preparing to unpack .../22-gcc-14-aarch64-linux-gnu_14.2.0-8ubuntu1_arm64.deb ... 248s Unpacking gcc-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 248s Selecting previously unselected package gcc-14. 248s Preparing to unpack .../23-gcc-14_14.2.0-8ubuntu1_arm64.deb ... 248s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 248s Selecting previously unselected package gcc-aarch64-linux-gnu. 248s Preparing to unpack .../24-gcc-aarch64-linux-gnu_4%3a14.1.0-2ubuntu1_arm64.deb ... 248s Unpacking gcc-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 248s Selecting previously unselected package gcc. 249s Preparing to unpack .../25-gcc_4%3a14.1.0-2ubuntu1_arm64.deb ... 249s Unpacking gcc (4:14.1.0-2ubuntu1) ... 249s Selecting previously unselected package libstdc++-14-dev:arm64. 249s Preparing to unpack .../26-libstdc++-14-dev_14.2.0-8ubuntu1_arm64.deb ... 249s Unpacking libstdc++-14-dev:arm64 (14.2.0-8ubuntu1) ... 249s Selecting previously unselected package g++-14-aarch64-linux-gnu. 249s Preparing to unpack .../27-g++-14-aarch64-linux-gnu_14.2.0-8ubuntu1_arm64.deb ... 249s Unpacking g++-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 249s Selecting previously unselected package g++-14. 249s Preparing to unpack .../28-g++-14_14.2.0-8ubuntu1_arm64.deb ... 249s Unpacking g++-14 (14.2.0-8ubuntu1) ... 249s Selecting previously unselected package g++-aarch64-linux-gnu. 249s Preparing to unpack .../29-g++-aarch64-linux-gnu_4%3a14.1.0-2ubuntu1_arm64.deb ... 249s Unpacking g++-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 249s Selecting previously unselected package g++. 249s Preparing to unpack .../30-g++_4%3a14.1.0-2ubuntu1_arm64.deb ... 249s Unpacking g++ (4:14.1.0-2ubuntu1) ... 249s Selecting previously unselected package build-essential. 250s Preparing to unpack .../31-build-essential_12.10ubuntu1_arm64.deb ... 250s Unpacking build-essential (12.10ubuntu1) ... 250s Selecting previously unselected package libdebhelper-perl. 250s Preparing to unpack .../32-libdebhelper-perl_13.20ubuntu1_all.deb ... 250s Unpacking libdebhelper-perl (13.20ubuntu1) ... 250s Selecting previously unselected package libtool. 250s Preparing to unpack .../33-libtool_2.4.7-7build1_all.deb ... 250s Unpacking libtool (2.4.7-7build1) ... 250s Selecting previously unselected package dh-autoreconf. 250s Preparing to unpack .../34-dh-autoreconf_20_all.deb ... 250s Unpacking dh-autoreconf (20) ... 250s Selecting previously unselected package libarchive-zip-perl. 250s Preparing to unpack .../35-libarchive-zip-perl_1.68-1_all.deb ... 250s Unpacking libarchive-zip-perl (1.68-1) ... 250s Selecting previously unselected package libfile-stripnondeterminism-perl. 250s Preparing to unpack .../36-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 250s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 250s Selecting previously unselected package dh-strip-nondeterminism. 250s Preparing to unpack .../37-dh-strip-nondeterminism_1.14.0-1_all.deb ... 250s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 250s Selecting previously unselected package debugedit. 250s Preparing to unpack .../38-debugedit_1%3a5.1-1_arm64.deb ... 250s Unpacking debugedit (1:5.1-1) ... 250s Selecting previously unselected package dwz. 250s Preparing to unpack .../39-dwz_0.15-1build6_arm64.deb ... 250s Unpacking dwz (0.15-1build6) ... 250s Selecting previously unselected package gettext. 250s Preparing to unpack .../40-gettext_0.22.5-2_arm64.deb ... 250s Unpacking gettext (0.22.5-2) ... 250s Selecting previously unselected package intltool-debian. 250s Preparing to unpack .../41-intltool-debian_0.35.0+20060710.6_all.deb ... 250s Unpacking intltool-debian (0.35.0+20060710.6) ... 250s Selecting previously unselected package po-debconf. 250s Preparing to unpack .../42-po-debconf_1.0.21+nmu1_all.deb ... 250s Unpacking po-debconf (1.0.21+nmu1) ... 251s Selecting previously unselected package debhelper. 251s Preparing to unpack .../43-debhelper_13.20ubuntu1_all.deb ... 251s Unpacking debhelper (13.20ubuntu1) ... 251s Selecting previously unselected package dh-python. 251s Preparing to unpack .../44-dh-python_6.20241024_all.deb ... 251s Unpacking dh-python (6.20241024) ... 251s Selecting previously unselected package libxpm4:arm64. 251s Preparing to unpack .../45-libxpm4_1%3a3.5.17-1build2_arm64.deb ... 251s Unpacking libxpm4:arm64 (1:3.5.17-1build2) ... 251s Selecting previously unselected package iconx. 251s Preparing to unpack .../46-iconx_9.5.24a-2_arm64.deb ... 251s Unpacking iconx (9.5.24a-2) ... 251s Selecting previously unselected package libexpat1-dev:arm64. 251s Preparing to unpack .../47-libexpat1-dev_2.6.2-2_arm64.deb ... 251s Unpacking libexpat1-dev:arm64 (2.6.2-2) ... 251s Selecting previously unselected package libjs-jquery. 251s Preparing to unpack .../48-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 251s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 251s Selecting previously unselected package libjs-underscore. 251s Preparing to unpack .../49-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 251s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 251s Selecting previously unselected package libjs-sphinxdoc. 251s Preparing to unpack .../50-libjs-sphinxdoc_7.4.7-4_all.deb ... 251s Unpacking libjs-sphinxdoc (7.4.7-4) ... 251s Selecting previously unselected package zlib1g-dev:arm64. 251s Preparing to unpack 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up libpython3.13-dev:arm64 (3.13.0-2) ... 257s Setting up python3.12-dev (3.12.7-3) ... 257s Setting up libjs-sphinxdoc (7.4.7-4) ... 257s Setting up dh-strip-nondeterminism (1.14.0-1) ... 257s Setting up cpp-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 257s Setting up libgcc-14-dev:arm64 (14.2.0-8ubuntu1) ... 257s Setting up libstdc++-14-dev:arm64 (14.2.0-8ubuntu1) ... 257s Setting up libpython3-dev:arm64 (3.12.7-1) ... 257s Setting up python3.13-dev (3.13.0-2) ... 257s Setting up po-debconf (1.0.21+nmu1) ... 257s Setting up cpp-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 257s Setting up libpython3-all-dev:arm64 (3.12.7-1) ... 257s Setting up python3-dev (3.12.7-1) ... 257s Setting up cpp-14 (14.2.0-8ubuntu1) ... 257s Setting up cpp (4:14.1.0-2ubuntu1) ... 257s Setting up gcc-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 257s Setting up python3-all-dev (3.12.7-1) ... 257s Setting up gcc-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 257s Setting up g++-14-aarch64-linux-gnu (14.2.0-8ubuntu1) ... 257s Setting up gcc-14 (14.2.0-8ubuntu1) ... 257s Setting up g++-aarch64-linux-gnu (4:14.1.0-2ubuntu1) ... 257s Setting up g++-14 (14.2.0-8ubuntu1) ... 257s Setting up libtool (2.4.7-7build1) ... 257s Setting up gcc (4:14.1.0-2ubuntu1) ... 257s Setting up dh-autoreconf (20) ... 257s Setting up g++ (4:14.1.0-2ubuntu1) ... 257s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 257s Setting up build-essential (12.10ubuntu1) ... 257s Setting up debhelper (13.20ubuntu1) ... 257s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 257s Setting up autopkgtest-satdep (0) ... 257s Processing triggers for systemd (256.5-2ubuntu4) ... 257s Processing triggers for man-db (2.12.1-3) ... 259s Processing triggers for install-info (7.1.1-1) ... 259s Processing triggers for libc-bin (2.40-1ubuntu3) ... 263s (Reading database ... 84920 files and directories currently installed.) 263s Removing autopkgtest-satdep (0) ... 264s autopkgtest [09:31:49]: test pybuild-autopkgtest: pybuild-autopkgtest 264s autopkgtest [09:31:49]: test pybuild-autopkgtest: [----------------------- 264s pybuild-autopkgtest 265s I: pybuild base:311: cd /tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 265s ============================= test session starts ============================== 265s platform linux -- Python 3.13.0, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.13 265s cachedir: .pytest_cache 265s rootdir: /tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build 265s plugins: typeguard-4.4.1 265s collecting ... collected 182 items 265s 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness FAILED [ 7%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 265s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 265s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 265s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 265s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 265s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 265s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 265s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 265s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 265s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 265s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 265s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 265s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 265s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 265s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 265s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 265s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 265s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 265s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 265s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 265s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 265s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 265s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 265s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 265s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 265s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 265s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 265s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 265s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 265s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 265s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 265s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 265s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 265s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 265s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 265s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 265s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 265s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 266s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 266s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 266s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 266s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 266s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 266s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 266s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut FAILED [ 31%] 266s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning FAILED [ 32%] 266s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame FAILED [ 32%] 267s TestPyCIFRW.py::FileWriteTestCase::testDupName FAILED [ 33%] 267s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict FAILED [ 34%] 267s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut FAILED [ 34%] 267s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock FAILED [ 35%] 268s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData FAILED [ 35%] 268s TestPyCIFRW.py::FileWriteTestCase::testItemChange FAILED [ 36%] 268s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut FAILED [ 36%] 268s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut FAILED [ 37%] 269s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut FAILED [ 37%] 269s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut FAILED [ 38%] 269s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead FAILED [ 39%] 269s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol FAILED [ 39%] 270s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace FAILED [ 40%] 270s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter FAILED [ 40%] 270s TestPyCIFRW.py::FileWriteTestCase::testStringInOut FAILED [ 41%] 270s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop FAILED [ 41%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 270s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray FAILED [ 43%] 271s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop FAILED [ 43%] 271s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 271s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 271s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 271s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 271s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 271s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 271s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 271s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 271s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 271s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 271s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 271s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 271s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 271s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 271s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 271s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 271s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 271s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 271s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 271s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 271s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 271s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 271s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 271s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 271s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 271s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 271s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 271s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 275s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 281s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 285s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 285s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 285s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 285s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 285s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 285s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 285s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 285s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 286s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 286s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 286s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 286s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 286s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 286s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 286s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 287s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 287s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 287s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 287s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 287s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 287s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion FAILED [ 71%] 287s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 287s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 287s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 287s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 288s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 288s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 289s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 289s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 290s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 290s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 291s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 292s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 292s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 293s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 294s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 294s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 295s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 295s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 296s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 296s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 296s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 299s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias FAILED [ 84%] 302s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod FAILED [ 84%] 305s TestPyCIFRW.py::DicEvalTestCase::testCellVolume FAILED [ 85%] 308s TestPyCIFRW.py::DicEvalTestCase::testDensity FAILED [ 85%] 312s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem FAILED [ 86%] 314s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 318s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias FAILED [ 87%] 320s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 323s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 326s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 328s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 331s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 334s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 334s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 336s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 339s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 342s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter FAILED [ 92%] 346s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback FAILED [ 93%] 349s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 351s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 353s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 356s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 359s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 362s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 365s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 368s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 372s TestPyCIFRW.py::DicStructureTestCase::testPullBack FAILED [ 98%] 374s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 378s TestPyCIFRW.py::DicStructureTestCase::testTextFilter FAILED [ 99%] 378s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 378s 378s =================================== FAILURES =================================== 378s ____________________ BasicUtilitiesTestCase.testStringiness ____________________ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s > from . import multiarray 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 378s from . import overrides 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """Implementation of __array_function__ overrides from NEP-18.""" 378s import collections 378s import functools 378s import os 378s 378s from .._utils import set_module 378s from .._utils._inspect import getargspec 378s > from numpy.core._multiarray_umath import ( 378s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 378s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 378s 378s During handling of the above exception, another exception occurred: 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s > from numpy.__config__ import show as show_config 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 378s from numpy.core._multiarray_umath import ( 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s from . import multiarray 378s except ImportError as exc: 378s import sys 378s msg = """ 378s 378s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s 378s Importing the numpy C-extensions failed. This error can happen for 378s many reasons, often due to issues with your setup or how NumPy was 378s installed. 378s 378s We have compiled some common reasons and troubleshooting tips at: 378s 378s https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s 378s Please note and check the following: 378s 378s * The Python version is: Python%d.%d from "%s" 378s * The NumPy version is: "%s" 378s 378s and make sure that they are the versions you expect. 378s Please carefully study the documentation linked above for further help. 378s 378s Original error was: %s 378s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 378s __version__, exc) 378s > raise ImportError(msg) 378s E ImportError: 378s E 378s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s E 378s E Importing the numpy C-extensions failed. This error can happen for 378s E many reasons, often due to issues with your setup or how NumPy was 378s E installed. 378s E 378s E We have compiled some common reasons and troubleshooting tips at: 378s E 378s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s E 378s E Please note and check the following: 378s E 378s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 378s E * The NumPy version is: "1.26.4" 378s E 378s E and make sure that they are the versions you expect. 378s E Please carefully study the documentation linked above for further help. 378s E 378s E Original error was: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 378s 378s The above exception was the direct cause of the following exception: 378s 378s self = 378s 378s def testStringiness(self): 378s """Check that we can detect string-valued items correctly""" 378s > import numpy 378s 378s TestPyCIFRW.py:134: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s from numpy.__config__ import show as show_config 378s except ImportError as e: 378s msg = """Error importing numpy: you should not try to import numpy from 378s its source directory; please exit the numpy source tree, and relaunch 378s your python interpreter from there.""" 378s > raise ImportError(msg) from e 378s E ImportError: Error importing numpy: you should not try to import numpy from 378s E its source directory; please exit the numpy source tree, and relaunch 378s E your python interpreter from there. 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 378s ____________________ FileWriteTestCase.testApostropheInOut _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ______________________ FileWriteTestCase.testBadBeginning ______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testCopySaveFrame ______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ________________________ FileWriteTestCase.testDupName _________________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _______________________ FileWriteTestCase.testEmptyDict ________________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ____________________ FileWriteTestCase.testEmptyStringInOut ____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _______________________ FileWriteTestCase.testFirstBlock _______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ______________________ FileWriteTestCase.testGetLoopData _______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _______________________ FileWriteTestCase.testItemChange _______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ____________________ FileWriteTestCase.testLongStringInOut _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testLoopDataInOut ______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ____________________ FileWriteTestCase.testLoopStringInOut _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ______________________ FileWriteTestCase.testNumberInOut _______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testPermissiveRead _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testPrefixProtocol _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testSemiWhiteSpace _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _____________________ FileWriteTestCase.testStrayCharacter _____________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ______________________ FileWriteTestCase.testStringInOut _______________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s _______________________ FileWriteTestCase.testWrongLoop ________________________ 378s 378s self = 378s 378s def setUp(self): 378s """Write out a file, then read it in again. Non alphabetic ordering to 378s check order preservation and mixed case.""" 378s # fill up the block with stuff 378s items = (('_item_1','Some data'), 378s ('_item_3','34.2332'), 378s ('_item_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s ('_item_2','Some_underline_data'), 378s ('_item_empty',''), 378s ('_item_quote',"'ABC"), 378s ('_item_apost','"def'), 378s ('_item_sws'," \n "), 378s ('_item_bad_beg',"data_journal"), 378s (('_item_5','_item_7','_item_6'), 378s ([1,2,3,4], 378s ['a','b','c','d'], 378s [5,6,7,8])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s # save block items as well 378s s_items = (('_sitem_1','Some save data'), 378s ('_sitem_2','Some_underline_data'), 378s ('_sitem_3','34.2332'), 378s ('_sitem_4','Some very long data which we hope will overflow the single line and force printing of another line aaaaa bbbbbb cccccc dddddddd eeeeeeeee fffffffff hhhhhhhhh iiiiiiii jjjjjj'), 378s (('_sitem_5','_sitem_6','_sitem_7'), 378s ([1,2,3,4], 378s [5,6,7,8], 378s ['a','b','c','d'])), 378s (('_string_1','_string_2'), 378s ([';this string begins with a semicolon', 378s 'this string is way way too long and should overflow onto the next line eventually if I keep typing for long enough', 378s ';just_any_old_semicolon-starting-string'], 378s ['a string with a final quote"', 378s 'a string with a " and a safe\';', 378s 'a string with a final \'']))) 378s self.cf = CifFile.CifBlock(items) 378s cif = CifFile.CifFile(scoping='dictionary',maxoutlength=80) 378s cif['Testblock'] = self.cf 378s # Add some comments 378s self.save_block = CifFile.CifBlock(s_items) 378s cif.NewBlock("test_Save_frame",self.save_block,parent='testblock') 378s self.cfs = cif["test_save_frame"] 378s outfile = open('tests/test.cif','w') 378s outfile.write(str(cif)) 378s outfile.close() 378s self.ef = CifFile.CifFile('tests/test.cif',scoping='dictionary') 378s self.df = self.ef['testblock'] 378s self.dfs = self.ef["test_save_frame"] 378s flfile = CifFile.ReadCif('tests/test.cif',scantype="flex",scoping='dictionary') 378s # test passing a stream directly 378s tstream = open('tests/test.cif') 378s > CifFile.CifFile(tstream,scantype="flex") 378s 378s TestPyCIFRW.py:616: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:214: in __init__ 378s super(CifFile,self).__init__(datasource=datasource,standard=standard, **kwargs) 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:1993: in __init__ 378s ReadStar(datasource,prepared=self,grammar=grammar,scantype=scantype, 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:2250: in ReadStar 378s proto_star = getattr(parser,"input")(prepared) 378s /usr/lib/python3/dist-packages/CifFile/YappsStarParser_1_1.py:160: in input 378s _token = self._peek('END', 'data_heading') 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:280: in _peek 378s tok = self._scanner.token(self._pos, types) 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:174: in interp_token 378s self.scan(restrict) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = , restrict = ('END', 'data_heading') 378s 378s def interp_scan(self, restrict): 378s """Should scan another token and add it to the list, self.tokens, 378s and add the restriction to self.restrictions""" 378s # Prepare accepted pattern list 378s if restrict: 378s # only patterns in the 'restrict' parameter or in self.ignore 378s # are accepted 378s accepted_patterns=[] 378s > for p_name, p_regexp in self.patterns: 378s E AttributeError: 'Scanner' object has no attribute 'patterns' 378s 378s /usr/lib/python3/dist-packages/CifFile/yapps3_compiled_rt.py:212: AttributeError 378s ----------------------------- Captured stdout call ----------------------------- 378s Writing Testblock, 378s All blocks output. 378s WARNING: using Python scanner although C scanner requested 378s ______________________ SimpleWriteTestCase.testNumpyArray ______________________ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s > from . import multiarray 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 378s from . import overrides 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """Implementation of __array_function__ overrides from NEP-18.""" 378s import collections 378s import functools 378s import os 378s 378s from .._utils import set_module 378s from .._utils._inspect import getargspec 378s > from numpy.core._multiarray_umath import ( 378s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 378s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 378s 378s During handling of the above exception, another exception occurred: 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s > from numpy.__config__ import show as show_config 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 378s from numpy.core._multiarray_umath import ( 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s from . import multiarray 378s except ImportError as exc: 378s import sys 378s msg = """ 378s 378s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s 378s Importing the numpy C-extensions failed. This error can happen for 378s many reasons, often due to issues with your setup or how NumPy was 378s installed. 378s 378s We have compiled some common reasons and troubleshooting tips at: 378s 378s https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s 378s Please note and check the following: 378s 378s * The Python version is: Python%d.%d from "%s" 378s * The NumPy version is: "%s" 378s 378s and make sure that they are the versions you expect. 378s Please carefully study the documentation linked above for further help. 378s 378s Original error was: %s 378s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 378s __version__, exc) 378s > raise ImportError(msg) 378s E ImportError: 378s E 378s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s E 378s E Importing the numpy C-extensions failed. This error can happen for 378s E many reasons, often due to issues with your setup or how NumPy was 378s E installed. 378s E 378s E We have compiled some common reasons and troubleshooting tips at: 378s E 378s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s E 378s E Please note and check the following: 378s E 378s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 378s E * The NumPy version is: "1.26.4" 378s E 378s E and make sure that they are the versions you expect. 378s E Please carefully study the documentation linked above for further help. 378s E 378s E Original error was: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 378s 378s The above exception was the direct cause of the following exception: 378s 378s self = 378s 378s def testNumpyArray(self): 378s """Check that an array can be output properly""" 378s > import numpy 378s 378s TestPyCIFRW.py:817: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s from numpy.__config__ import show as show_config 378s except ImportError as e: 378s msg = """Error importing numpy: you should not try to import numpy from 378s its source directory; please exit the numpy source tree, and relaunch 378s your python interpreter from there.""" 378s > raise ImportError(msg) from e 378s E ImportError: Error importing numpy: you should not try to import numpy from 378s E its source directory; please exit the numpy source tree, and relaunch 378s E your python interpreter from there. 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 378s ______________________ SimpleWriteTestCase.testNumpyLoop _______________________ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s > from . import multiarray 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:24: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/core/multiarray.py:10: in 378s from . import overrides 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """Implementation of __array_function__ overrides from NEP-18.""" 378s import collections 378s import functools 378s import os 378s 378s from .._utils import set_module 378s from .._utils._inspect import getargspec 378s > from numpy.core._multiarray_umath import ( 378s add_docstring, _get_implementing_args, _ArrayFunctionDispatcher) 378s E ModuleNotFoundError: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/overrides.py:8: ModuleNotFoundError 378s 378s During handling of the above exception, another exception occurred: 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s > from numpy.__config__ import show as show_config 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:130: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/numpy/__config__.py:4: in 378s from numpy.core._multiarray_umath import ( 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s Contains the core of NumPy: ndarray, ufuncs, dtypes, etc. 378s 378s Please note that this module is private. All functions and objects 378s are available in the main ``numpy`` namespace - use that instead. 378s 378s """ 378s 378s import os 378s import warnings 378s 378s from numpy.version import version as __version__ 378s 378s 378s # disables OpenBLAS affinity setting of the main thread that limits 378s # python threads or processes to one core 378s env_added = [] 378s for envkey in ['OPENBLAS_MAIN_FREE', 'GOTOBLAS_MAIN_FREE']: 378s if envkey not in os.environ: 378s os.environ[envkey] = '1' 378s env_added.append(envkey) 378s 378s try: 378s from . import multiarray 378s except ImportError as exc: 378s import sys 378s msg = """ 378s 378s IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s 378s Importing the numpy C-extensions failed. This error can happen for 378s many reasons, often due to issues with your setup or how NumPy was 378s installed. 378s 378s We have compiled some common reasons and troubleshooting tips at: 378s 378s https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s 378s Please note and check the following: 378s 378s * The Python version is: Python%d.%d from "%s" 378s * The NumPy version is: "%s" 378s 378s and make sure that they are the versions you expect. 378s Please carefully study the documentation linked above for further help. 378s 378s Original error was: %s 378s """ % (sys.version_info[0], sys.version_info[1], sys.executable, 378s __version__, exc) 378s > raise ImportError(msg) 378s E ImportError: 378s E 378s E IMPORTANT: PLEASE READ THIS FOR ADVICE ON HOW TO SOLVE THIS ISSUE! 378s E 378s E Importing the numpy C-extensions failed. This error can happen for 378s E many reasons, often due to issues with your setup or how NumPy was 378s E installed. 378s E 378s E We have compiled some common reasons and troubleshooting tips at: 378s E 378s E https://numpy.org/devdocs/user/troubleshooting-importerror.html 378s E 378s E Please note and check the following: 378s E 378s E * The Python version is: Python3.13 from "/usr/bin/python3.13" 378s E * The NumPy version is: "1.26.4" 378s E 378s E and make sure that they are the versions you expect. 378s E Please carefully study the documentation linked above for further help. 378s E 378s E Original error was: No module named 'numpy.core._multiarray_umath' 378s 378s /usr/lib/python3/dist-packages/numpy/core/__init__.py:50: ImportError 378s 378s The above exception was the direct cause of the following exception: 378s 378s self = 378s 378s def testNumpyLoop(self): 378s """Check that an array in a loop can be output properly""" 378s > import numpy 378s 378s TestPyCIFRW.py:827: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s """ 378s NumPy 378s ===== 378s 378s Provides 378s 1. An array object of arbitrary homogeneous items 378s 2. Fast mathematical operations over arrays 378s 3. Linear Algebra, Fourier Transforms, Random Number Generation 378s 378s How to use the documentation 378s ---------------------------- 378s Documentation is available in two forms: docstrings provided 378s with the code, and a loose standing reference guide, available from 378s `the NumPy homepage `_. 378s 378s We recommend exploring the docstrings using 378s `IPython `_, an advanced Python shell with 378s TAB-completion and introspection capabilities. See below for further 378s instructions. 378s 378s The docstring examples assume that `numpy` has been imported as ``np``:: 378s 378s >>> import numpy as np 378s 378s Code snippets are indicated by three greater-than signs:: 378s 378s >>> x = 42 378s >>> x = x + 1 378s 378s Use the built-in ``help`` function to view a function's docstring:: 378s 378s >>> help(np.sort) 378s ... # doctest: +SKIP 378s 378s For some objects, ``np.info(obj)`` may provide additional help. This is 378s particularly true if you see the line "Help on ufunc object:" at the top 378s of the help() page. Ufuncs are implemented in C, not Python, for speed. 378s The native Python help() does not know how to view their help, but our 378s np.info() function does. 378s 378s To search for documents containing a keyword, do:: 378s 378s >>> np.lookfor('keyword') 378s ... # doctest: +SKIP 378s 378s General-purpose documents like a glossary and help on the basic concepts 378s of numpy are available under the ``doc`` sub-module:: 378s 378s >>> from numpy import doc 378s >>> help(doc) 378s ... # doctest: +SKIP 378s 378s Available subpackages 378s --------------------- 378s lib 378s Basic functions used by several sub-packages. 378s random 378s Core Random Tools 378s linalg 378s Core Linear Algebra Tools 378s fft 378s Core FFT routines 378s polynomial 378s Polynomial tools 378s testing 378s NumPy testing tools 378s distutils 378s Enhancements to distutils with support for 378s Fortran compilers support and more (for Python <= 3.11). 378s 378s Utilities 378s --------- 378s test 378s Run numpy unittests 378s show_config 378s Show numpy build configuration 378s matlib 378s Make everything matrices. 378s __version__ 378s NumPy version string 378s 378s Viewing documentation using IPython 378s ----------------------------------- 378s 378s Start IPython and import `numpy` usually under the alias ``np``: `import 378s numpy as np`. Then, directly past or use the ``%cpaste`` magic to paste 378s examples into the shell. To see which functions are available in `numpy`, 378s type ``np.`` (where ```` refers to the TAB key), or use 378s ``np.*cos*?`` (where ```` refers to the ENTER key) to narrow 378s down the list. To view the docstring for a function, use 378s ``np.cos?`` (to view the docstring) and ``np.cos??`` (to view 378s the source code). 378s 378s Copies vs. in-place operation 378s ----------------------------- 378s Most of the functions in `numpy` return a copy of the array argument 378s (e.g., `np.sort`). In-place versions of these functions are often 378s available as array methods, i.e. ``x = np.array([1,2,3]); x.sort()``. 378s Exceptions to this rule are documented. 378s 378s """ 378s import sys 378s import warnings 378s 378s from ._globals import _NoValue, _CopyMode 378s # These exceptions were moved in 1.25 and are hidden from __dir__() 378s from .exceptions import ( 378s ComplexWarning, ModuleDeprecationWarning, VisibleDeprecationWarning, 378s TooHardError, AxisError) 378s 378s 378s # If a version with git hash was stored, use that instead 378s from . import version 378s from .version import __version__ 378s 378s # We first need to detect if we're being called as part of the numpy setup 378s # procedure itself in a reliable manner. 378s try: 378s __NUMPY_SETUP__ 378s except NameError: 378s __NUMPY_SETUP__ = False 378s 378s if __NUMPY_SETUP__: 378s sys.stderr.write('Running from numpy source directory.\n') 378s else: 378s # Allow distributors to run custom init code before importing numpy.core 378s from . import _distributor_init 378s 378s try: 378s from numpy.__config__ import show as show_config 378s except ImportError as e: 378s msg = """Error importing numpy: you should not try to import numpy from 378s its source directory; please exit the numpy source tree, and relaunch 378s your python interpreter from there.""" 378s > raise ImportError(msg) from e 378s E ImportError: Error importing numpy: you should not try to import numpy from 378s E its source directory; please exit the numpy source tree, and relaunch 378s E your python interpreter from there. 378s 378s /usr/lib/python3/dist-packages/numpy/__init__.py:135: ImportError 378s ____________________ DDLmValueTestCase.testMatrixConversion ____________________ 378s 378s self = 378s 378s def testMatrixConversion(self): 378s namedef = CifFile.CifBlock() 378s namedef['_type.container'] = 'Matrix' 378s namedef['_type.contents'] = 'Integer' 378s result = CifFile.convert_type(namedef)(self.testblock['_matrix.value']) 378s > self.assertTrue(result[1][2] == 6) 378s E AssertionError: False is not true 378s 378s TestPyCIFRW.py:1503: AssertionError 378s _______________________ DicEvalTestCase.testCalcOldAlias _______________________ 378s 378s self = 378s itemname = '_cell_volume' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s > s,v = self.block[itemname.lower()] 378s E KeyError: '_cell_volume' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = 378s key = '_cell_volume' 378s 378s def __getitem__(self,key): 378s if key == "saves": 378s raise StarError("""The saves key is deprecated. Access the save block from 378s the enclosing block collection (e.g. CIF or STAR file object)""") 378s try: 378s > rawitem,is_value = self.GetFullItemValue(key) 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = 378s itemname = '_cell_volume' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s s,v = self.block[itemname.lower()] 378s except KeyError: 378s > raise KeyError('Itemname %s not in datablock' % itemname) 378s E KeyError: 'Itemname _cell_volume not in datablock' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = 378s 378s def testCalcOldAlias(self): 378s """Test that a calculation is performed for an old dataname""" 378s target = self.fb['_cell.volume'] 378s print("CalcOldAlias target is {!r}".format(target)) 378s del self.fb['_cell.volume'] 378s > self.assertTrue(abs(self.fb['_cell_volume']-float(target))<0.01) 378s 378s TestPyCIFRW.py:1824: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 378s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 378s result = in_this_func(*args,**kwargs) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 378s result = pyfunc(cifdata) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s ciffile = 378s 378s > ??? 378s E NameError: name 'drel_runtime' is not defined 378s 378s :8: NameError 378s ----------------------------- Captured stdout call ----------------------------- 378s CIF_CORE3.0.06 is a DDLm dictionary 378s Import mode All applied to following frames 378s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 378s TEMPL_ATTR1.4.08 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 378s COM_VAL1.4.05 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 378s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 378s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 378s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 378s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 378s Doing full dictionary initialisation 378s Target id: _atom_type.key 378s Target id: geom_angle 378s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d1 = numpy.linalg.norm( v1) 378s 378s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s __loop_range3 = [a for a in __loop_range3 if a > j] 378s for k in __loop_range3: 378s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 378s continue 378s 378s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d2 = numpy.linalg.norm( v2) 378s 378s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 378s continue 378s 378s 378s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 378s 378s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 378s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 378s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _atom_site_aniso.matrix_u 378s Found explicit loop category alias: a for atom_site_aniso 378s Target id: _geom_hbond.angle_dha 378s Found explicit loop category alias: a for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_fract_transform.vector 378s Found explicit loop category alias: t for atom_sites_fract_transform 378s Target id: _atom_sites_cartn_transform.mat_23 378s Target id: _atom_type.radius_contact 378s Target id: _diffrn_orient_matrix.ubij 378s Found explicit loop category alias: o for diffrn_orient_matrix 378s Target id: _cell.reciprocal_vector_c 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_21 378s Target id: _geom_contact.distance 378s Found explicit loop category alias: c for geom_contact 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _refln.a_calc 378s Target id: _atom_sites_cartn_transform.matrix 378s Target id: _atom_site_aniso.type_symbol 378s Target id: _cell.convert_uij_to_betaij 378s Found explicit loop category alias: c for cell 378s Target id: geom_torsion 378s Syntax error at position 1410, line 1354 token =, value = 378s Surrounding text: .atom_site_label_1 = m1.label 378s .atom_site_label_2 *= m2.label 378s .atom_site_label_3 = m3.label 378s 378s Syntax error in method for geom_torsion; leaving as is 378s ("", 'SyntaxError()') 378s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 378s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 378s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 378s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 378s tok = call_errorfunc(self.errorfunc, errtoken, self) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 378s r = errorfunc(token) 378s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 378s raise SyntaxError 378s None 378s Target id: _reflns_shell.d_res_limits 378s Found explicit loop category alias: s for reflns_shell 378s Target id: _atom_sites_fract_transform.matrix 378s Found explicit loop category alias: a for atom_sites_fract_transform 378s Target id: _refine_diff.density_rms 378s Target id: _refln.f_squared_meas 378s Target id: _atom_site.cartn_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _display_colour.rgb 378s Found explicit loop category alias: c for display_colour 378s Target id: _atom_site.type_symbol 378s Target id: _refine_ls.r_factor_all 378s Target id: geom_bond 378s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 378s 378s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s Target id: _space_group_symop.seitz_matrix 378s Target id: _atom_type_scat.dispersion 378s Found explicit loop category alias: s for atom_type_scat 378s Target id: _refln.intensity_calc 378s Target id: _atom_type_scat.cromer_mann_coeffs 378s Found explicit loop category alias: t for atom_type_scat 378s Target id: _exptl_crystal.density_diffrn 378s Target id: _refln.f_squared_calc 378s Target id: _cell.reciprocal_length_b 378s Target id: model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 378s atomlist = list() 378s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 378s 378s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 378s 378s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 378s 378s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 378s 378s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 378s 378s 378s molelist = list() 378s dmin = ciffile['_geom.bond_distance_min'] 378s m = 0 378s n = 0 378s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 378s if m1!=0: 378s continue 378s 378s m = drel_runtime.aug_add(m,1) 378s 378s n = drel_runtime.aug_add(n,1) 378s 378s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 378s 378s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 378s 378s while True: 378s connect = "no" 378s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 378s if m2!=m: 378s continue 378s 378s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 378s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range2: 378s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 378s bxyz,tran = Closest( axyz,a2,ciffile) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 378s 378s if d>dmin and d %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 378s if type not in typelist: 378s typelist = drel_runtime.aug_append(typelist,type) 378s 378s 378s 378s for type in copy(typelist): 378s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 378s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 378s 378s 378s 378s Target id: _model_site.type_symbol 378s Target id: _cell.vector_c 378s Target id: _diffrn_orient_refln.hkl 378s Found explicit loop category alias: a for diffrn_orient_refln 378s Target id: _cell.vector_a 378s Target id: _refine_diff.density_max 378s Target id: _refln.f_meas_su 378s Target id: _cell.vector_b 378s Target id: _refln.d_spacing 378s Target id: _exptl_crystal_face.hkl 378s Found explicit loop category alias: f for exptl_crystal_face 378s Target id: _atom_site.site_symmetry_multiplicity 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_ha 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_site.tensor_beta 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_dh 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_33 378s Target id: _atom_sites_cartn_transform.mat_22 378s Target id: _geom_angle.value 378s Found explicit loop category alias: a for geom_angle 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_11 378s Target id: _refln.b_meas 378s Target id: geom_contact 378s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 378s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for __pi2 in __loop_range2: 378s if ciffile["_model_site.symop"][__pi2]!='1_555': 378s continue 378s 378s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 378s 378s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 378s 378s label = ciffile["_model_site.label"][__pi2] 378s 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range3: 378s 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]) 378s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s tran = list( StarList([i,j,k])) 378s bxyz = drel_runtime.drel_add(axyz,tran) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 378s 378s if dradc: 378s continue 378s 378s 378s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 378s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _model_site.radius_bond 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Target id: _cell.volume 378s Found explicit loop category alias: c for cell 378s Target id: _cell.convert_uiso_to_uij 378s Found explicit loop category alias: c for cell 378s Target id: _cell_measurement_refln.hkl 378s Found explicit loop category alias: c for cell_measurement_refln 378s Target id: _cell.reciprocal_angle_beta 378s Found explicit loop category alias: c for cell 378s Target id: _atom_site.fract_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _atom_type_scat.dispersion_real 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _refln.f_squared_meas_su 378s Target id: _space_group.multiplicity 378s Target id: _diffrn_reflns.limit_min 378s Found explicit loop category alias: t for diffrn_reflns 378s Target id: _cell.reciprocal_vector_a 378s Found explicit loop category alias: c for cell 378s Target id: _model_site.cartn_xyz 378s Found explicit loop category alias: m for model_site 378s Target id: _space_group_symop.rt 378s Target id: _cell.reciprocal_length_c 378s Target id: _geom_bond.distance 378s Found explicit loop category alias: b for geom_bond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _cell.reciprocal_metric_tensor 378s Found explicit loop category alias: c for cell 378s Target id: _cell.atomic_mass 378s Target id: _cell.reciprocal_angle_gamma 378s Found explicit loop category alias: c for cell 378s Target id: _atom_type.number_in_cell 378s Found explicit loop category alias: t for atom_type 378s Target id: _space_group_symop.t 378s Target id: _refln.f_complex 378s Found explicit loop category alias: r for refln 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type_scat 378s Target id: _refln.form_factor_table 378s Found explicit loop category alias: r for refln 378s Target id: _cell.orthogonal_matrix 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_31 378s Target id: _atom_type_scat.dispersion_imag 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _space_group.crystal_system 378s Target id: _atom_sites_cartn_transform.mat_32 378s Target id: _exptl_crystal.colour 378s Target id: _refine_ls.f_calc_precision 378s Target id: _cell.reciprocal_vector_b 378s Found explicit loop category alias: c for cell 378s Target id: _cell.reciprocal_orthogonal_matrix 378s Target id: _model_site.adp_eigen_system 378s Target id: _space_group_symop.id 378s Target id: _model_site.adp_matrix_beta 378s Found explicit loop category alias: m for model_site 378s Set sub_subject to atom_site 378s Set sub_subject to space_group_symop 378s Target id: _exptl_crystal.f_000 378s Target id: _refln.hkl 378s Found explicit loop category alias: r for refln 378s Target id: _atom_sites_cartn_transform.mat_12 378s Target id: _model_site.radius_contact 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 378s 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 }"] 378s 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 }"] 378s 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 }'] 378s 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 }"] 378s 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 }'] 378s 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 }'] 378s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 378s def AtomType (s,ciffile): 378s m = len( s) 378s n = 1 378s 378s if m>1 and s[1] not in '0123456789': 378s n = 2 378s 378s 378s if m>2 and s[2] in '+-': 378s n = 3 378s 378s 378s if m>3 and s[3] in '+-': 378s n = 4 378s 378s 378s AtomType = s[0:n] 378s 378s 378s return AtomType 378s 378s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 378s def Symop (n,t,ciffile): 378s d = drel_runtime.drel_add(t,5) 378s 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])) 378s 378s 378s return Symop 378s 378s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 378s def SymLat (s,ciffile): 378s if s[0]==' ': 378s v = StarList([5,5,5]) 378s 378s else: 378s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 378s 378s SymLat = numpy.subtract(v,5) 378s 378s 378s return SymLat 378s 378s Set sub_subject to space_group_symop 378s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 378s def SymEquiv (c,x,ciffile): 378s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 378s 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)) 378s 378s 378s return SymEquiv 378s 378s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 378s def SymKey (s,ciffile): 378s if s=='.': 378s n = 1 378s 378s else: 378s n = int( s[0]) 378s 378s SymKey = n 378s 378s 378s return SymKey 378s 378s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 378s def SeitzFromJones (j,ciffile): 378s joneschrs = "123456xyz/,+- " 378s 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') 378s 378s axis = 0 378s 378s sign = 1 378s 378s inum = 0 378s 378s for i in range(0,numpy.subtract(len( j),1)+1,1): 378s c = j[i] 378s if c not in joneschrs: 378s print( 'illegal char in symmetry xyz') 378s 378s 378s if c==' ': 378s continue 378s 378s 378s if c==',': 378s axis = drel_runtime.aug_add(axis,1) 378s inum = 0 378s 378s sign = 1 378s 378s 378s elif c=='+': 378s sign = drel_runtime.drel_dot(+1,1) 378s 378s elif c=='-': 378s sign = drel_runtime.drel_dot(-1,1) 378s 378s elif c=='x': 378s s[axis,0] = sign 378s 378s elif c=='y': 378s s[axis,1] = sign 378s 378s elif c=='z': 378s s[axis,2] = sign 378s 378s else: 378s if inum==0: 378s m = int( c) 378s 378s if inum==1 and c!='/': 378s print( 'illegal num in symmetry xyz') 378s 378s 378s if inum==2: 378s n = int( c) 378s if n==5: 378s print( 'illegal translation in symmetry xyz') 378s 378s 378s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 378s 378s sign = 1 378s 378s 378s 378s inum = drel_runtime.aug_add(inum,1) 378s 378s 378s 378s 378s 378s SeitzFromJones = s 378s 378s 378s return SeitzFromJones 378s 378s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 378s def Closest (v,w,ciffile): 378s d = numpy.subtract(v,w) 378s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 378s 378s Closest = list( [drel_runtime.drel_add(v,t),t]) 378s 378s 378s return Closest 378s 378s _cell.volume: is_value False provide_value False value '635.3' 378s CalcOldAlias target is '635.3' 378s All recursive calls will set allow_defaults to False 378s Recursion watch: call stack: ['_cell_volume'] 378s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 378s Executing function for _cell.volume: 378s Can't import numerical python, this method may not work 378s ______________________ DicEvalTestCase.testCategoryMethod ______________________ 378s 378s self = 378s itemname = 'model_site' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s > s,v = self.block[itemname.lower()] 378s E KeyError: 'model_site' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = , key = 'model_site' 378s 378s def __getitem__(self,key): 378s if key == "saves": 378s raise StarError("""The saves key is deprecated. Access the save block from 378s the enclosing block collection (e.g. CIF or STAR file object)""") 378s try: 378s > rawitem,is_value = self.GetFullItemValue(key) 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = 378s itemname = 'model_site' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s s,v = self.block[itemname.lower()] 378s except KeyError: 378s > raise KeyError('Itemname %s not in datablock' % itemname) 378s E KeyError: 'Itemname model_site not in datablock' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = 378s 378s def testCategoryMethod(self): 378s """Test that a category method calculates and updates""" 378s # delete pre-existing values 378s del self.fb['_model_site.adp_eigen_system'] 378s del self.fb["_model_site.label"] 378s del self.fb["_model_site.symop"] 378s self.fb.provide_value = True 378s > result = self.fb['model_site'] 378s 378s TestPyCIFRW.py:1845: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 378s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 378s result = in_this_func(*args,**kwargs) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 378s result = pyfunc(cifdata) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s ciffile = 378s 378s > ??? 378s E NameError: name 'drel_runtime' is not defined 378s 378s :22: NameError 378s ----------------------------- Captured stdout call ----------------------------- 378s CIF_CORE3.0.06 is a DDLm dictionary 378s Import mode All applied to following frames 378s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 378s TEMPL_ATTR1.4.08 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 378s COM_VAL1.4.05 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 378s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 378s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 378s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 378s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 378s Doing full dictionary initialisation 378s Target id: _atom_type.key 378s Target id: geom_angle 378s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d1 = numpy.linalg.norm( v1) 378s 378s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s __loop_range3 = [a for a in __loop_range3 if a > j] 378s for k in __loop_range3: 378s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 378s continue 378s 378s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d2 = numpy.linalg.norm( v2) 378s 378s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 378s continue 378s 378s 378s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 378s 378s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 378s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 378s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _atom_site_aniso.matrix_u 378s Found explicit loop category alias: a for atom_site_aniso 378s Target id: _geom_hbond.angle_dha 378s Found explicit loop category alias: a for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_fract_transform.vector 378s Found explicit loop category alias: t for atom_sites_fract_transform 378s Target id: _atom_sites_cartn_transform.mat_23 378s Target id: _atom_type.radius_contact 378s Target id: _diffrn_orient_matrix.ubij 378s Found explicit loop category alias: o for diffrn_orient_matrix 378s Target id: _cell.reciprocal_vector_c 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_21 378s Target id: _geom_contact.distance 378s Found explicit loop category alias: c for geom_contact 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _refln.a_calc 378s Target id: _atom_sites_cartn_transform.matrix 378s Target id: _atom_site_aniso.type_symbol 378s Target id: _cell.convert_uij_to_betaij 378s Found explicit loop category alias: c for cell 378s Target id: geom_torsion 378s Syntax error at position 1410, line 7408 token =, value = 378s Surrounding text: .atom_site_label_1 = m1.label 378s .atom_site_label_2 *= m2.label 378s .atom_site_label_3 = m3.label 378s 378s Syntax error in method for geom_torsion; leaving as is 378s ("", 'SyntaxError()') 378s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 378s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 378s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 378s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 378s tok = call_errorfunc(self.errorfunc, errtoken, self) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 378s r = errorfunc(token) 378s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 378s raise SyntaxError 378s None 378s Target id: _reflns_shell.d_res_limits 378s Found explicit loop category alias: s for reflns_shell 378s Target id: _atom_sites_fract_transform.matrix 378s Found explicit loop category alias: a for atom_sites_fract_transform 378s Target id: _refine_diff.density_rms 378s Target id: _refln.f_squared_meas 378s Target id: _atom_site.cartn_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _display_colour.rgb 378s Found explicit loop category alias: c for display_colour 378s Target id: _atom_site.type_symbol 378s Target id: _refine_ls.r_factor_all 378s Target id: geom_bond 378s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 378s 378s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s Target id: _space_group_symop.seitz_matrix 378s Target id: _atom_type_scat.dispersion 378s Found explicit loop category alias: s for atom_type_scat 378s Target id: _refln.intensity_calc 378s Target id: _atom_type_scat.cromer_mann_coeffs 378s Found explicit loop category alias: t for atom_type_scat 378s Target id: _exptl_crystal.density_diffrn 378s Target id: _refln.f_squared_calc 378s Target id: _cell.reciprocal_length_b 378s Target id: model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 378s atomlist = list() 378s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 378s 378s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 378s 378s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 378s 378s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 378s 378s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 378s 378s 378s molelist = list() 378s dmin = ciffile['_geom.bond_distance_min'] 378s m = 0 378s n = 0 378s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 378s if m1!=0: 378s continue 378s 378s m = drel_runtime.aug_add(m,1) 378s 378s n = drel_runtime.aug_add(n,1) 378s 378s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 378s 378s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 378s 378s while True: 378s connect = "no" 378s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 378s if m2!=m: 378s continue 378s 378s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 378s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range2: 378s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 378s bxyz,tran = Closest( axyz,a2,ciffile) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 378s 378s if d>dmin and d %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 378s if type not in typelist: 378s typelist = drel_runtime.aug_append(typelist,type) 378s 378s 378s 378s for type in copy(typelist): 378s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 378s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 378s 378s 378s 378s Target id: _model_site.type_symbol 378s Target id: _cell.vector_c 378s Target id: _diffrn_orient_refln.hkl 378s Found explicit loop category alias: a for diffrn_orient_refln 378s Target id: _cell.vector_a 378s Target id: _refine_diff.density_max 378s Target id: _refln.f_meas_su 378s Target id: _cell.vector_b 378s Target id: _refln.d_spacing 378s Target id: _exptl_crystal_face.hkl 378s Found explicit loop category alias: f for exptl_crystal_face 378s Target id: _atom_site.site_symmetry_multiplicity 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_ha 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_site.tensor_beta 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_dh 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_33 378s Target id: _atom_sites_cartn_transform.mat_22 378s Target id: _geom_angle.value 378s Found explicit loop category alias: a for geom_angle 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_11 378s Target id: _refln.b_meas 378s Target id: geom_contact 378s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 378s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for __pi2 in __loop_range2: 378s if ciffile["_model_site.symop"][__pi2]!='1_555': 378s continue 378s 378s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 378s 378s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 378s 378s label = ciffile["_model_site.label"][__pi2] 378s 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range3: 378s 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]) 378s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s tran = list( StarList([i,j,k])) 378s bxyz = drel_runtime.drel_add(axyz,tran) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 378s 378s if dradc: 378s continue 378s 378s 378s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 378s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _model_site.radius_bond 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Target id: _cell.volume 378s Found explicit loop category alias: c for cell 378s Target id: _cell.convert_uiso_to_uij 378s Found explicit loop category alias: c for cell 378s Target id: _cell_measurement_refln.hkl 378s Found explicit loop category alias: c for cell_measurement_refln 378s Target id: _cell.reciprocal_angle_beta 378s Found explicit loop category alias: c for cell 378s Target id: _atom_site.fract_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _atom_type_scat.dispersion_real 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _refln.f_squared_meas_su 378s Target id: _space_group.multiplicity 378s Target id: _diffrn_reflns.limit_min 378s Found explicit loop category alias: t for diffrn_reflns 378s Target id: _cell.reciprocal_vector_a 378s Found explicit loop category alias: c for cell 378s Target id: _model_site.cartn_xyz 378s Found explicit loop category alias: m for model_site 378s Target id: _space_group_symop.rt 378s Target id: _cell.reciprocal_length_c 378s Target id: _geom_bond.distance 378s Found explicit loop category alias: b for geom_bond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _cell.reciprocal_metric_tensor 378s Found explicit loop category alias: c for cell 378s Target id: _cell.atomic_mass 378s Target id: _cell.reciprocal_angle_gamma 378s Found explicit loop category alias: c for cell 378s Target id: _atom_type.number_in_cell 378s Found explicit loop category alias: t for atom_type 378s Target id: _space_group_symop.t 378s Target id: _refln.f_complex 378s Found explicit loop category alias: r for refln 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type_scat 378s Target id: _refln.form_factor_table 378s Found explicit loop category alias: r for refln 378s Target id: _cell.orthogonal_matrix 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_31 378s Target id: _atom_type_scat.dispersion_imag 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _space_group.crystal_system 378s Target id: _atom_sites_cartn_transform.mat_32 378s Target id: _exptl_crystal.colour 378s Target id: _refine_ls.f_calc_precision 378s Target id: _cell.reciprocal_vector_b 378s Found explicit loop category alias: c for cell 378s Target id: _cell.reciprocal_orthogonal_matrix 378s Target id: _model_site.adp_eigen_system 378s Target id: _space_group_symop.id 378s Target id: _model_site.adp_matrix_beta 378s Found explicit loop category alias: m for model_site 378s Set sub_subject to atom_site 378s Set sub_subject to space_group_symop 378s Target id: _exptl_crystal.f_000 378s Target id: _refln.hkl 378s Found explicit loop category alias: r for refln 378s Target id: _atom_sites_cartn_transform.mat_12 378s Target id: _model_site.radius_contact 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 378s 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 }"] 378s 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 }"] 378s 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 }'] 378s 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 }"] 378s 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 }'] 378s 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 }'] 378s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 378s def AtomType (s,ciffile): 378s m = len( s) 378s n = 1 378s 378s if m>1 and s[1] not in '0123456789': 378s n = 2 378s 378s 378s if m>2 and s[2] in '+-': 378s n = 3 378s 378s 378s if m>3 and s[3] in '+-': 378s n = 4 378s 378s 378s AtomType = s[0:n] 378s 378s 378s return AtomType 378s 378s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 378s def Symop (n,t,ciffile): 378s d = drel_runtime.drel_add(t,5) 378s 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])) 378s 378s 378s return Symop 378s 378s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 378s def SymLat (s,ciffile): 378s if s[0]==' ': 378s v = StarList([5,5,5]) 378s 378s else: 378s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 378s 378s SymLat = numpy.subtract(v,5) 378s 378s 378s return SymLat 378s 378s Set sub_subject to space_group_symop 378s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 378s def SymEquiv (c,x,ciffile): 378s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 378s 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)) 378s 378s 378s return SymEquiv 378s 378s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 378s def SymKey (s,ciffile): 378s if s=='.': 378s n = 1 378s 378s else: 378s n = int( s[0]) 378s 378s SymKey = n 378s 378s 378s return SymKey 378s 378s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 378s def SeitzFromJones (j,ciffile): 378s joneschrs = "123456xyz/,+- " 378s 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') 378s 378s axis = 0 378s 378s sign = 1 378s 378s inum = 0 378s 378s for i in range(0,numpy.subtract(len( j),1)+1,1): 378s c = j[i] 378s if c not in joneschrs: 378s print( 'illegal char in symmetry xyz') 378s 378s 378s if c==' ': 378s continue 378s 378s 378s if c==',': 378s axis = drel_runtime.aug_add(axis,1) 378s inum = 0 378s 378s sign = 1 378s 378s 378s elif c=='+': 378s sign = drel_runtime.drel_dot(+1,1) 378s 378s elif c=='-': 378s sign = drel_runtime.drel_dot(-1,1) 378s 378s elif c=='x': 378s s[axis,0] = sign 378s 378s elif c=='y': 378s s[axis,1] = sign 378s 378s elif c=='z': 378s s[axis,2] = sign 378s 378s else: 378s if inum==0: 378s m = int( c) 378s 378s if inum==1 and c!='/': 378s print( 'illegal num in symmetry xyz') 378s 378s 378s if inum==2: 378s n = int( c) 378s if n==5: 378s print( 'illegal translation in symmetry xyz') 378s 378s 378s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 378s 378s sign = 1 378s 378s 378s 378s inum = drel_runtime.aug_add(inum,1) 378s 378s 378s 378s 378s 378s SeitzFromJones = s 378s 378s 378s return SeitzFromJones 378s 378s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 378s def Closest (v,w,ciffile): 378s d = numpy.subtract(v,w) 378s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 378s 378s Closest = list( [drel_runtime.drel_add(v,t),t]) 378s 378s 378s return Closest 378s 378s All recursive calls will set allow_defaults to False 378s Recursion watch: call stack: ['model_site'] 378s Aliases for model_site: [] 378s **Tried pullbacks, obtained for MODEL {} 378s Executing function for model_site: 378s Can't import numerical python, this method may not work 378s names in cat = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.B_iso_or_equiv_su', '_atom_site.fract_x', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33', '_atom_site.constraints', '_atom_site.Cartn_x', '_atom_site.U_equiv_geom_mean', '_atom_site.description', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_11', '_atom_site.Wyckoff_symbol', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.calc_attached_atom', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_33_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.fract_y', '_atom_site.label_component_1', '_atom_site_aniso.U_23'} 378s names in cat -> ['_atom_site.adp_type', '_atom_site.fract_x', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_11', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.fract_y', '_atom_site_aniso.U_23'] 378s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 378s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 378s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 378s Executing function for _atom_site.fract_xyz: 378s _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)'] 378s _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)'] 378s _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)'] 378s Function passed variables 0.5505 0.6374 0.1605 378s Can't import numerical python, this method may not work 378s Function passed variables 0.4009 0.5162 0.229 378s Can't import numerical python, this method may not work 378s Function passed variables 0.2501 0.5707 0.6014 378s Can't import numerical python, this method may not work 378s Function passed variables 0.417 0.693 0.4954 378s Can't import numerical python, this method may not work 378s Function passed variables 0.3145 0.6704 0.6425 378s Can't import numerical python, this method may not work 378s Function passed variables 0.2789 0.7488 0.8378 378s Can't import numerical python, this method may not work 378s Function passed variables 0.3417 0.8529 0.8859 378s Can't import numerical python, this method may not work 378s Function passed variables 0.4445 0.8778 0.7425 378s Can't import numerical python, this method may not work 378s Function passed variables 0.4797 0.7975 0.5487 378s Can't import numerical python, this method may not work 378s Function passed variables 0.4549 0.6092 0.2873 378s Can't import numerical python, this method may not work 378s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.occupancy', '_atom_site.label', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_z'] 378s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 378s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 378s 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']} 378s 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]] 378s ________________________ DicEvalTestCase.testCellVolume ________________________ 378s 378s self = 378s itemname = '_cell.volume' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s > s,v = self.block[itemname.lower()] 378s E KeyError: '_cell.volume' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = 378s key = '_cell.volume' 378s 378s def __getitem__(self,key): 378s if key == "saves": 378s raise StarError("""The saves key is deprecated. Access the save block from 378s the enclosing block collection (e.g. CIF or STAR file object)""") 378s try: 378s > rawitem,is_value = self.GetFullItemValue(key) 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s self = 378s itemname = '_cell.volume' 378s 378s def GetFullItemValue(self,itemname): 378s """Return the value associated with `itemname`, and a boolean flagging whether 378s (True) or not (False) it is in a form suitable for calculation. False is 378s always returned for strings and `StarList` objects.""" 378s try: 378s s,v = self.block[itemname.lower()] 378s except KeyError: 378s > raise KeyError('Itemname %s not in datablock' % itemname) 378s E KeyError: 'Itemname _cell.volume not in datablock' 378s 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 378s 378s During handling of the above exception, another exception occurred: 378s 378s self = 378s 378s def testCellVolume(self): 378s > self.check_value('_cell.volume') 378s 378s TestPyCIFRW.py:1806: 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s TestPyCIFRW.py:1798: in check_value 378s result = self.fb[dataname] 378s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 378s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 378s result = in_this_func(*args,**kwargs) 378s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 378s result = pyfunc(cifdata) 378s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 378s 378s ciffile = 378s 378s > ??? 378s E NameError: name 'drel_runtime' is not defined 378s 378s :8: NameError 378s ----------------------------- Captured stdout call ----------------------------- 378s CIF_CORE3.0.06 is a DDLm dictionary 378s Import mode All applied to following frames 378s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 378s TEMPL_ATTR1.4.08 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 378s COM_VAL1.4.05 is a DDLm dictionary 378s Import mode All applied to following frames 378s [] 378s Loopable cats:[] 378s Expansion list:{} 378s Expansion cat/obj values: {} 378s Keys for categories{} 378s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 378s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 378s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 378s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 378s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 378s Doing full dictionary initialisation 378s Target id: _atom_type.key 378s Target id: geom_angle 378s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d1 = numpy.linalg.norm( v1) 378s 378s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s __loop_range3 = [a for a in __loop_range3 if a > j] 378s for k in __loop_range3: 378s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 378s continue 378s 378s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 378s 378s d2 = numpy.linalg.norm( v2) 378s 378s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 378s continue 378s 378s 378s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 378s 378s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 378s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 378s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _atom_site_aniso.matrix_u 378s Found explicit loop category alias: a for atom_site_aniso 378s Target id: _geom_hbond.angle_dha 378s Found explicit loop category alias: a for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_fract_transform.vector 378s Found explicit loop category alias: t for atom_sites_fract_transform 378s Target id: _atom_sites_cartn_transform.mat_23 378s Target id: _atom_type.radius_contact 378s Target id: _diffrn_orient_matrix.ubij 378s Found explicit loop category alias: o for diffrn_orient_matrix 378s Target id: _cell.reciprocal_vector_c 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_21 378s Target id: _geom_contact.distance 378s Found explicit loop category alias: c for geom_contact 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _refln.a_calc 378s Target id: _atom_sites_cartn_transform.matrix 378s Target id: _atom_site_aniso.type_symbol 378s Target id: _cell.convert_uij_to_betaij 378s Found explicit loop category alias: c for cell 378s Target id: geom_torsion 378s Syntax error at position 1410, line 13462 token =, value = 378s Surrounding text: .atom_site_label_1 = m1.label 378s .atom_site_label_2 *= m2.label 378s .atom_site_label_3 = m3.label 378s 378s Syntax error in method for geom_torsion; leaving as is 378s ("", 'SyntaxError()') 378s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 378s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 378s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 378s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 378s tok = call_errorfunc(self.errorfunc, errtoken, self) 378s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 378s r = errorfunc(token) 378s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 378s raise SyntaxError 378s None 378s Target id: _reflns_shell.d_res_limits 378s Found explicit loop category alias: s for reflns_shell 378s Target id: _atom_sites_fract_transform.matrix 378s Found explicit loop category alias: a for atom_sites_fract_transform 378s Target id: _refine_diff.density_rms 378s Target id: _refln.f_squared_meas 378s Target id: _atom_site.cartn_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _display_colour.rgb 378s Found explicit loop category alias: c for display_colour 378s Target id: _atom_site.type_symbol 378s Target id: _refine_ls.r_factor_all 378s Target id: geom_bond 378s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 378s dmin = ciffile['_geom.bond_distance_min'] 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for i in __loop_range1: 378s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for j in __loop_range2: 378s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 378s continue 378s 378s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 378s 378s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 378s continue 378s 378s 378s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 378s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 378s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 378s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s Target id: _space_group_symop.seitz_matrix 378s Target id: _atom_type_scat.dispersion 378s Found explicit loop category alias: s for atom_type_scat 378s Target id: _refln.intensity_calc 378s Target id: _atom_type_scat.cromer_mann_coeffs 378s Found explicit loop category alias: t for atom_type_scat 378s Target id: _exptl_crystal.density_diffrn 378s Target id: _refln.f_squared_calc 378s Target id: _cell.reciprocal_length_b 378s Target id: model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 378s atomlist = list() 378s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 378s 378s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 378s 378s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 378s 378s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 378s 378s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 378s 378s 378s molelist = list() 378s dmin = ciffile['_geom.bond_distance_min'] 378s m = 0 378s n = 0 378s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 378s if m1!=0: 378s continue 378s 378s m = drel_runtime.aug_add(m,1) 378s 378s n = drel_runtime.aug_add(n,1) 378s 378s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 378s 378s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 378s 378s while True: 378s connect = "no" 378s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 378s if m2!=m: 378s continue 378s 378s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 378s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range2: 378s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 378s bxyz,tran = Closest( axyz,a2,ciffile) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 378s 378s if d>dmin and d %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_atom_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 378s if type not in typelist: 378s typelist = drel_runtime.aug_append(typelist,type) 378s 378s 378s 378s for type in copy(typelist): 378s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 378s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 378s 378s 378s 378s Target id: _model_site.type_symbol 378s Target id: _cell.vector_c 378s Target id: _diffrn_orient_refln.hkl 378s Found explicit loop category alias: a for diffrn_orient_refln 378s Target id: _cell.vector_a 378s Target id: _refine_diff.density_max 378s Target id: _refln.f_meas_su 378s Target id: _cell.vector_b 378s Target id: _refln.d_spacing 378s Target id: _exptl_crystal_face.hkl 378s Found explicit loop category alias: f for exptl_crystal_face 378s Target id: _atom_site.site_symmetry_multiplicity 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_ha 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_site.tensor_beta 378s Found explicit loop category alias: a for atom_site 378s Target id: _geom_hbond.distance_dh 378s Found explicit loop category alias: g for geom_hbond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_33 378s Target id: _atom_sites_cartn_transform.mat_22 378s Target id: _geom_angle.value 378s Found explicit loop category alias: a for geom_angle 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _atom_sites_cartn_transform.mat_11 378s Target id: _refln.b_meas 378s Target id: geom_contact 378s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range1 = range(len(ciffile[__pycitems[0]])) 378s for __pi1 in __loop_range1: 378s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 378s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 378s 378s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_model_site.label'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range2 = range(len(ciffile[__pycitems[0]])) 378s for __pi2 in __loop_range2: 378s if ciffile["_model_site.symop"][__pi2]!='1_555': 378s continue 378s 378s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 378s 378s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 378s 378s label = ciffile["_model_site.label"][__pi2] 378s 378s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 378s print('names in cat = %s' % repr(__pyallitems)) 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('names in cat -> %s' % repr(__pycitems)) 378s if len(__pycitems)==0: 378s __pydummy = ciffile['_space_group_symop.id'] 378s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 378s print('After category creation, names in cat ->' + repr(__pycitems)) 378s 378s __loop_range3 = range(len(ciffile[__pycitems[0]])) 378s for ns in __loop_range3: 378s 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]) 378s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 378s tran = list( StarList([i,j,k])) 378s bxyz = drel_runtime.drel_add(axyz,tran) 378s 378s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 378s 378s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 378s 378s if dradc: 378s continue 378s 378s 378s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 378s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 378s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 378s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s 378s Target id: _model_site.radius_bond 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Target id: _cell.volume 378s Found explicit loop category alias: c for cell 378s Target id: _cell.convert_uiso_to_uij 378s Found explicit loop category alias: c for cell 378s Target id: _cell_measurement_refln.hkl 378s Found explicit loop category alias: c for cell_measurement_refln 378s Target id: _cell.reciprocal_angle_beta 378s Found explicit loop category alias: c for cell 378s Target id: _atom_site.fract_xyz 378s Found explicit loop category alias: a for atom_site 378s Target id: _atom_type_scat.dispersion_real 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _refln.f_squared_meas_su 378s Target id: _space_group.multiplicity 378s Target id: _diffrn_reflns.limit_min 378s Found explicit loop category alias: t for diffrn_reflns 378s Target id: _cell.reciprocal_vector_a 378s Found explicit loop category alias: c for cell 378s Target id: _model_site.cartn_xyz 378s Found explicit loop category alias: m for model_site 378s Target id: _space_group_symop.rt 378s Target id: _cell.reciprocal_length_c 378s Target id: _geom_bond.distance 378s Found explicit loop category alias: b for geom_bond 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_site 378s Target id: _cell.reciprocal_metric_tensor 378s Found explicit loop category alias: c for cell 378s Target id: _cell.atomic_mass 378s Target id: _cell.reciprocal_angle_gamma 378s Found explicit loop category alias: c for cell 378s Target id: _atom_type.number_in_cell 378s Found explicit loop category alias: t for atom_type 378s Target id: _space_group_symop.t 378s Target id: _refln.f_complex 378s Found explicit loop category alias: r for refln 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type_scat 378s Target id: _refln.form_factor_table 378s Found explicit loop category alias: r for refln 378s Target id: _cell.orthogonal_matrix 378s Found explicit loop category alias: c for cell 378s Target id: _atom_sites_cartn_transform.mat_31 378s Target id: _atom_type_scat.dispersion_imag 378s Found explicit loop category alias: q for atom_type_scat 378s Target id: _space_group.crystal_system 378s Target id: _atom_sites_cartn_transform.mat_32 378s Target id: _exptl_crystal.colour 378s Target id: _refine_ls.f_calc_precision 378s Target id: _cell.reciprocal_vector_b 378s Found explicit loop category alias: c for cell 378s Target id: _cell.reciprocal_orthogonal_matrix 378s Target id: _model_site.adp_eigen_system 378s Target id: _space_group_symop.id 378s Target id: _model_site.adp_matrix_beta 378s Found explicit loop category alias: m for model_site 378s Set sub_subject to atom_site 378s Set sub_subject to space_group_symop 378s Target id: _exptl_crystal.f_000 378s Target id: _refln.hkl 378s Found explicit loop category alias: r for refln 378s Target id: _atom_sites_cartn_transform.mat_12 378s Target id: _model_site.radius_contact 378s Found explicit loop category alias: m for model_site 378s Found category used as item tag: subscribing 378s Set sub_subject to atom_type 378s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 378s 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 }"] 378s 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 }"] 378s 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 }'] 378s 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 }"] 378s 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 }'] 378s 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 }'] 378s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 378s def AtomType (s,ciffile): 378s m = len( s) 378s n = 1 378s 378s if m>1 and s[1] not in '0123456789': 378s n = 2 378s 378s 378s if m>2 and s[2] in '+-': 378s n = 3 378s 378s 378s if m>3 and s[3] in '+-': 378s n = 4 378s 378s 378s AtomType = s[0:n] 378s 378s 378s return AtomType 378s 378s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 378s def Symop (n,t,ciffile): 378s d = drel_runtime.drel_add(t,5) 378s 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])) 378s 378s 378s return Symop 378s 378s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 378s def SymLat (s,ciffile): 378s if s[0]==' ': 378s v = StarList([5,5,5]) 378s 378s else: 378s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 378s 378s SymLat = numpy.subtract(v,5) 378s 378s 378s return SymLat 378s 378s Set sub_subject to space_group_symop 378s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 378s def SymEquiv (c,x,ciffile): 378s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 378s 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)) 378s 378s 378s return SymEquiv 378s 378s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 378s def SymKey (s,ciffile): 378s if s=='.': 378s n = 1 378s 378s else: 378s n = int( s[0]) 378s 378s SymKey = n 378s 378s 378s return SymKey 378s 378s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 378s def SeitzFromJones (j,ciffile): 378s joneschrs = "123456xyz/,+- " 378s 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') 378s 378s axis = 0 378s 378s sign = 1 378s 378s inum = 0 378s 378s for i in range(0,numpy.subtract(len( j),1)+1,1): 378s c = j[i] 378s if c not in joneschrs: 378s print( 'illegal char in symmetry xyz') 378s 378s 378s if c==' ': 378s continue 378s 378s 378s if c==',': 378s axis = drel_runtime.aug_add(axis,1) 378s inum = 0 378s 378s sign = 1 378s 378s 378s elif c=='+': 378s sign = drel_runtime.drel_dot(+1,1) 378s 378s elif c=='-': 378s sign = drel_runtime.drel_dot(-1,1) 378s 378s elif c=='x': 378s s[axis,0] = sign 378s 378s elif c=='y': 378s s[axis,1] = sign 378s 378s elif c=='z': 378s s[axis,2] = sign 378s 378s else: 378s if inum==0: 378s m = int( c) 378s 378s if inum==1 and c!='/': 378s print( 'illegal num in symmetry xyz') 378s 378s 378s if inum==2: 378s n = int( c) 378s if n==5: 378s print( 'illegal translation in symmetry xyz') 378s 378s 378s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 378s 378s sign = 1 378s 378s 378s 378s inum = drel_runtime.aug_add(inum,1) 378s 378s 378s 378s 378s 378s SeitzFromJones = s 378s 378s 378s return SeitzFromJones 378s 378s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 378s def Closest (v,w,ciffile): 378s d = numpy.subtract(v,w) 378s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 378s 378s Closest = list( [drel_runtime.drel_add(v,t),t]) 378s 379s 379s return Closest 379s 379s _cell.volume: is_value False provide_value False value '635.3' 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_cell.volume'] 379s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 379s Executing function for _cell.volume: 379s Can't import numerical python, this method may not work 379s _________________________ DicEvalTestCase.testDensity __________________________ 379s 379s self = 379s itemname = '_exptl_crystal.density_diffrn' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_exptl_crystal.density_diffrn' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_exptl_crystal.density_diffrn' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_exptl_crystal.density_diffrn' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _exptl_crystal.density_diffrn not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testDensity(self): 379s > self.check_value('_exptl_crystal.density_diffrn') 379s 379s TestPyCIFRW.py:1813: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s TestPyCIFRW.py:1798: in check_value 379s result = self.fb[dataname] 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s ciffile = 379s 379s > ??? 379s E UnboundLocalError: cannot access local variable 'numpy' where it is not associated with a value 379s 379s :8: UnboundLocalError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 19516 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 379s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 379s Executing function for _exptl_crystal.density_diffrn: 379s Can't import numerical python, this method may not work 379s _______________________ DicEvalTestCase.testEigenSystem ________________________ 379s 379s self = 379s itemname = '_model_site.adp_matrix_beta' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_model_site.adp_matrix_beta' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_model_site.adp_matrix_beta' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_model_site.adp_matrix_beta' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _model_site.adp_matrix_beta not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testEigenSystem(self): 379s """Test that question marks are seen as missing values""" 379s self.fb.provide_value = True 379s > result = self.fb['_model_site.adp_eigen_system'] 379s 379s TestPyCIFRW.py:1835: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:469: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=True,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :19: in pyfunc 379s ??? 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :20: in pyfunc 379s ??? 379s :16: in drel_func 379s ??? 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = , keyvalue = 1 379s cat_id = 'space_group_symop' 379s 379s def GetKeyedSemanticPacket(self,keyvalue,cat_id): 379s """Return a complete packet for category `cat_id` where the 379s category key for the category equals `keyvalue`. This routine 379s will understand any joined loops, so if separate loops in the 379s datafile belong to the 379s same category hierarchy (e.g. `_atom_site` and `_atom_site_aniso`), 379s the returned `StarPacket` object will contain datanames from 379s both categories.""" 379s target_keys = self.dictionary.cat_key_table[cat_id] 379s target_keys = [k[0] for k in target_keys] #one only in each list 379s p = StarPacket() 379s # set case-sensitivity flag 379s lcase = False 379s if self.dictionary[target_keys[0]]['_type.contents'] in ['Code','Tag','Name']: 379s lcase = True 379s for cat_key in target_keys: 379s try: 379s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 379s except KeyError: #missing key 379s try: 379s test_key = self[cat_key] #generate key if possible 379s print('Test key is %s' % repr( test_key )) 379s if test_key is not None and\ 379s not (isinstance(test_key,list) and (None in test_key or len(test_key)==0)): 379s print('Getting packet for key %s' % repr( keyvalue )) 379s extra_packet = self.GetKeyedPacket(cat_key,keyvalue,no_case=lcase) 379s except: #cannot be generated 379s continue 379s except ValueError: #none/more than one, assume none 379s continue 379s #extra_packet = self.dictionary.generate_default_packet(cat_id,cat_key,keyvalue) 379s p.merge_packet(extra_packet) 379s # the following attributes used to calculate missing values 379s for keyname in target_keys: 379s if hasattr(p,keyname): 379s p.key = [keyname] 379s break 379s if not hasattr(p,"key"): 379s > raise ValueError("No key found for %s, packet is %s" % (cat_id,str(p))) 379s E ValueError: No key found for space_group_symop, packet is [] 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:987: ValueError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 25570 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 379s Aliases for _model_site.adp_eigen_system: [] 379s Executing function for _model_site.adp_eigen_system: 379s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 379s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 379s Executing function for _model_site.adp_matrix_beta: 379s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 379s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 379s Function passed variables 'o1' '1_555' 379s Can't import numerical python, this method may not work 379s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 379s _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)'] 379s _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)'] 379s _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)'] 379s _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)'] 379s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 379s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 379s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 379s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 379s _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)'] 379s _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)'] 379s _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)'] 379s _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)'] 379s _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)'] 379s _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)'] 379s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 379s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 379s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 379s Executing function for _space_group_symop.id: 379s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 379s Function passed variables 0 379s Can't import numerical python, this method may not work 379s ______________________ DicEvalTestCase.testFullCalcAlias _______________________ 379s 379s self = 379s itemname = '_refln.F_calc' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_refln.f_calc' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_refln.F_calc' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_refln.F_calc' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _refln.F_calc not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_refln.f_complex' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_refln.f_complex' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_refln.f_complex' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_refln.f_complex' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _refln.f_complex not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_refln.form_factor_table' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_refln.form_factor_table' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_refln.form_factor_table' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_refln.form_factor_table' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _refln.form_factor_table not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_refln.sin_theta_over_lambda' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_refln.sin_theta_over_lambda' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_refln.sin_theta_over_lambda' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_refln.sin_theta_over_lambda' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _refln.sin_theta_over_lambda not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_cell.reciprocal_metric_tensor' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_cell.reciprocal_metric_tensor' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_cell.reciprocal_metric_tensor' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_cell.reciprocal_metric_tensor' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _cell.reciprocal_metric_tensor not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testFullCalcAlias(self): 379s """Test that a calculation is performed if dependent datanames 379s have aliased values""" 379s del self.fb_old['_relfn.F_calc'] 379s > result = self.fb_old['_refln.F_calc'] 379s 379s TestPyCIFRW.py:1830: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :17: in pyfunc 379s ??? 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :49: in pyfunc 379s ??? 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :47: in pyfunc 379s ??? 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :20: in pyfunc 379s ??? 379s :16: in drel_func 379s ??? 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s ciffile = 379s 379s > ??? 379s E NameError: name 'drel_runtime' is not defined 379s 379s :8: NameError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 37678 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_refln.F_calc'] 379s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 379s Executing function for _refln.f_calc: 379s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 379s Aliases for _refln.f_complex: [] 379s Executing function for _refln.f_complex: 379s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 379s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 379s Executing function for _refln.hkl: 379s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 379s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 379s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 379s Function passed variables 0 0 3 379s Can't import numerical python, this method may not work 379s Function passed variables 0 1 1 379s Can't import numerical python, this method may not work 379s Function passed variables 1 1 1 379s Can't import numerical python, this method may not work 379s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_h', '_refln.index_l', '_refln.f_meas'] 379s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 379s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 379s 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']} 379s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 379s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 379s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 379s Executing function for _refln.form_factor_table: 379s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 379s 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'])] 379s Executing function for _refln.sin_theta_over_lambda: 379s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 379s Function passed variables [0, 0, 3] 379s Can't import numerical python, this method may not work 379s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 379s Aliases for _cell.reciprocal_metric_tensor: [] 379s Executing function for _cell.reciprocal_metric_tensor: 379s Can't import numerical python, this method may not work 379s ____________________ DicStructureTestCase.testIntegerFilter ____________________ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector_monolithic.id' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector_monolithic.id' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector.number_of_elements' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector.number_of_elements' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testIntegerFilter(self): 379s """Test construction of a block that is filtered from another category""" 379s start_data = self.pullbacksetup() 379s > q = start_data['_diffrn_detector_monolithic.id'] 379s 379s TestPyCIFRW.py:1970: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :36: in pyfunc 379s ??? 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s __w0 = 'adscq210-sn457' 379s 379s > ??? 379s E NameError: name 'drel_runtime' is not defined 379s 379s :27: NameError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 92164 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s demo_dic0.1.1 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:['diffrn_radiation', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure', 'array_structure_list_section', 'diffrn_detector_axis', 'array_data', 'diffrn_scan', 'diffrn_refln', 'diffrn_measurement', 'diffrn_detector_element', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'array_structure_list_axis', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'diffrn_detector_monolithic', 'scan_array_data', 'simple_array_axis', 'diffrn_detector', 'array_intensities', 'axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'detector_axis'] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], '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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'detector_axis': [['_detector_axis.id']]} 379s Doing full dictionary initialisation 379s Target id: _diffrn_detector_monolithic_element.key 379s Target id: _full_frame.frame_id 379s Target id: _axis.vector 379s Target id: _diffrn_scan.number_of_detectors 379s Target id: _diffrn_data_frame.key 379s Found explicit loop category alias: ddf for diffrn_data_frame 379s Target id: _axis.vector_convention2 379s Target id: _diffrn_scan_frame.key 379s Target id: array_data 379s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _simple_array_axis.vector_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan_axis.key 379s Target id: diffrn_scan_simple_frames 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 379s __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)]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 379s __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))])]}) 379s 379s 379s 379s 379s Target id: _diffrn_scan_simple.axis_id 379s Found explicit loop category alias: dss for diffrn_scan_simple 379s Target id: _diffrn_scan_simple_frames.id 379s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 379s Target id: _axis.vector[2] 379s Target id: _axis.key 379s Target id: _array_structure_list_axis.id 379s Target id: diffrn_scan_frame 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 379s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 379s 379s 379s 379s Target id: scan_array_data 379s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 379s 379s 379s 379s Target id: _full_frame.id 379s Target id: simple_array_axis 379s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 379s seen_sets = list() 379s seen_axes = list() 379s coupled_sets = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 379s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 379s 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 379s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s else: 379s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s 379s 379s coupled_axes = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 379s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 379s 379s 379s __pyallitems = {'_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector_convention2', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.key', '_axis.id', '_axis.offset', '_axis.vector[3]', '_axis.rotation', '_axis.depends_on', '_axis.vector', '_axis.vector[2]', '_axis.type', '_axis.equipment', '_axis.offset[1]', '_axis.offset_convention2'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_axis.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 379s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _scan_array_data.array_data 379s Found explicit loop category alias: sad for scan_array_data 379s Set sub_subject to diffrn_scan 379s Set sub_subject to diffrn_scan_frame 379s Set sub_subject to full_frame 379s Set sub_subject to array_data 379s Target id: _axis.offset 379s Target id: _array_structure_list.id 379s Target id: _axis.offset_convention2 379s Target id: _simple_array_axis.offset_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan.frame_id_start 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[1] 379s Target id: _diffrn_scan.number_of_scanned_axes 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[3] 379s Target id: _diffrn_detector_element.key 379s Target id: simple_data_axis 379s Set sub_subject to diffrn_scan 379s Set sub_subject to full_frame 379s Set sub_subject to diffrn_scan_simple 379s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 379s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 379s 379s frame_key = StarList([scan_id,one_frame_id]) 379s 379s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 379s 379s maxprec = 0 379s 379s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.dimension'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list.array_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 379s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 379s precedence = ciffile["_array_structure_list.precedence"][__pi2] 379s 379s maxprec = max( StarList([maxprec,precedence])) 379s 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for __pi3 in __loop_range3: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 379s 379s 379s 379s 379s 379s 379s 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __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')]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 379s 379s 379s 379s 379s Target id: _full_frame.scan_id 379s Target id: _diffrn_detector.number_of_elements 379s Found explicit loop category alias: dd for diffrn_detector 379s Target id: _diffrn_data_frame.detector_element_key 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 379s Aliases for _diffrn_detector_monolithic.id: [] 379s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 379s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 379s Aliases for _diffrn_detector.number_of_elements: [] 379s Executing function for _diffrn_detector.number_of_elements: 379s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s Function passed variables 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} 379s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s ____________________ DicStructureTestCase.testMultiPullback ____________________ 379s 379s self = 379s itemname = '_full_frame.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_full_frame.id' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_full_frame.id' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_full_frame.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _full_frame.id not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector_monolithic_element.key' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector_monolithic_element.key' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector_monolithic_element.key' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic_element.key' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector_monolithic.id' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector_monolithic.id' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector.number_of_elements' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector.number_of_elements' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testMultiPullback(self): 379s """Test that pullbacks with multiple matches work properly""" 379s start_data = self.pullbacksetup() 379s > q = start_data['_full_frame.id'] 379s 379s TestPyCIFRW.py:1961: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :36: in pyfunc 379s ??? 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s __w0 = 'adscq210-sn457' 379s 379s > ??? 379s E NameError: name 'drel_runtime' is not defined 379s 379s :27: NameError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 98885 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s demo_dic0.1.1 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:['diffrn_radiation', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure', 'array_structure_list_section', 'diffrn_detector_axis', 'array_data', 'diffrn_scan', 'diffrn_refln', 'diffrn_measurement', 'diffrn_detector_element', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'array_structure_list_axis', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'diffrn_detector_monolithic', 'scan_array_data', 'simple_array_axis', 'diffrn_detector', 'array_intensities', 'axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'detector_axis'] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], '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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'detector_axis': [['_detector_axis.id']]} 379s Doing full dictionary initialisation 379s Target id: _diffrn_detector_monolithic_element.key 379s Target id: _full_frame.frame_id 379s Target id: _axis.vector 379s Target id: _diffrn_scan.number_of_detectors 379s Target id: _diffrn_data_frame.key 379s Found explicit loop category alias: ddf for diffrn_data_frame 379s Target id: _axis.vector_convention2 379s Target id: _diffrn_scan_frame.key 379s Target id: array_data 379s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _simple_array_axis.vector_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan_axis.key 379s Target id: diffrn_scan_simple_frames 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 379s __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)]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 379s __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))])]}) 379s 379s 379s 379s 379s Target id: _diffrn_scan_simple.axis_id 379s Found explicit loop category alias: dss for diffrn_scan_simple 379s Target id: _diffrn_scan_simple_frames.id 379s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 379s Target id: _axis.vector[2] 379s Target id: _axis.key 379s Target id: _array_structure_list_axis.id 379s Target id: diffrn_scan_frame 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 379s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 379s 379s 379s 379s Target id: scan_array_data 379s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 379s 379s 379s 379s Target id: _full_frame.id 379s Target id: simple_array_axis 379s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 379s seen_sets = list() 379s seen_axes = list() 379s coupled_sets = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 379s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 379s 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 379s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s else: 379s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s 379s 379s coupled_axes = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 379s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 379s 379s 379s __pyallitems = {'_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector_convention2', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.key', '_axis.id', '_axis.offset', '_axis.vector[3]', '_axis.rotation', '_axis.depends_on', '_axis.vector', '_axis.vector[2]', '_axis.type', '_axis.equipment', '_axis.offset[1]', '_axis.offset_convention2'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_axis.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 379s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _scan_array_data.array_data 379s Found explicit loop category alias: sad for scan_array_data 379s Set sub_subject to diffrn_scan 379s Set sub_subject to diffrn_scan_frame 379s Set sub_subject to full_frame 379s Set sub_subject to array_data 379s Target id: _axis.offset 379s Target id: _array_structure_list.id 379s Target id: _axis.offset_convention2 379s Target id: _simple_array_axis.offset_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan.frame_id_start 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[1] 379s Target id: _diffrn_scan.number_of_scanned_axes 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[3] 379s Target id: _diffrn_detector_element.key 379s Target id: simple_data_axis 379s Set sub_subject to diffrn_scan 379s Set sub_subject to full_frame 379s Set sub_subject to diffrn_scan_simple 379s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 379s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 379s 379s frame_key = StarList([scan_id,one_frame_id]) 379s 379s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 379s 379s maxprec = 0 379s 379s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.dimension'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list.array_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 379s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 379s precedence = ciffile["_array_structure_list.precedence"][__pi2] 379s 379s maxprec = max( StarList([maxprec,precedence])) 379s 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for __pi3 in __loop_range3: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 379s 379s 379s 379s 379s 379s 379s 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __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')]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 379s 379s 379s 379s 379s Target id: _full_frame.scan_id 379s Target id: _diffrn_detector.number_of_elements 379s Found explicit loop category alias: dd for diffrn_detector 379s Target id: _diffrn_data_frame.detector_element_key 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_full_frame.id'] 379s Aliases for _full_frame.id: [] 379s **Now constructing category full_frame using DDLm attributes** 379s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 379s Aliases for _diffrn_data_frame.detector_element_key: [] 379s Executing function for _diffrn_data_frame.detector_element_key: 379s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 379s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 379s Function passed variables 'element1' 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element1' 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element1' 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element1' 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element1' 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id'] 379s _diffrn_data_frame.id: is_value False provide_value False value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 379s _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']] 379s 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']} 379s 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']] 379s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 379s Aliases for _diffrn_detector_monolithic_element.key: [] 379s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 379s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 379s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 379s Aliases for _diffrn_detector_monolithic.id: [] 379s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 379s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 379s Aliases for _diffrn_detector.number_of_elements: [] 379s Executing function for _diffrn_detector.number_of_elements: 379s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s Function passed variables 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} 379s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s ______________________ DicStructureTestCase.testPullBack _______________________ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic_element.key' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector_monolithic_element.key' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector_monolithic_element.key' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic_element.key' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector_monolithic_element.key not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector_monolithic.id' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector_monolithic.id' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector_monolithic.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector_monolithic.id not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_diffrn_detector.number_of_elements' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_diffrn_detector.number_of_elements' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_diffrn_detector.number_of_elements' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _diffrn_detector.number_of_elements not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testPullBack(self): 379s """Test construction of a category that is pulled back from other categories""" 379s start_data = self.pullbacksetup() 379s > q = start_data['_diffrn_detector_monolithic_element.key'] 379s 379s TestPyCIFRW.py:1952: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1671: in construct_category 379s morph_values = [cifdata[a] for a in morphisms] # the mapped values for each cat 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :36: in pyfunc 379s ??? 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s __w0 = 'adscq210-sn457' 379s 379s > ??? 379s E NameError: name 'drel_runtime' is not defined 379s 379s :27: NameError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 156706 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s demo_dic0.1.1 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:['diffrn_radiation', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure', 'array_structure_list_section', 'diffrn_detector_axis', 'array_data', 'diffrn_scan', 'diffrn_refln', 'diffrn_measurement', 'diffrn_detector_element', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'array_structure_list_axis', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'diffrn_detector_monolithic', 'scan_array_data', 'simple_array_axis', 'diffrn_detector', 'array_intensities', 'axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'detector_axis'] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], '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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'detector_axis': [['_detector_axis.id']]} 379s Doing full dictionary initialisation 379s Target id: _diffrn_detector_monolithic_element.key 379s Target id: _full_frame.frame_id 379s Target id: _axis.vector 379s Target id: _diffrn_scan.number_of_detectors 379s Target id: _diffrn_data_frame.key 379s Found explicit loop category alias: ddf for diffrn_data_frame 379s Target id: _axis.vector_convention2 379s Target id: _diffrn_scan_frame.key 379s Target id: array_data 379s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _simple_array_axis.vector_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan_axis.key 379s Target id: diffrn_scan_simple_frames 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 379s __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)]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 379s __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))])]}) 379s 379s 379s 379s 379s Target id: _diffrn_scan_simple.axis_id 379s Found explicit loop category alias: dss for diffrn_scan_simple 379s Target id: _diffrn_scan_simple_frames.id 379s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 379s Target id: _axis.vector[2] 379s Target id: _axis.key 379s Target id: _array_structure_list_axis.id 379s Target id: diffrn_scan_frame 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 379s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 379s 379s 379s 379s Target id: scan_array_data 379s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 379s 379s 379s 379s Target id: _full_frame.id 379s Target id: simple_array_axis 379s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 379s seen_sets = list() 379s seen_axes = list() 379s coupled_sets = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 379s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 379s 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 379s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s else: 379s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s 379s 379s coupled_axes = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 379s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 379s 379s 379s __pyallitems = {'_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector_convention2', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.key', '_axis.id', '_axis.offset', '_axis.vector[3]', '_axis.rotation', '_axis.depends_on', '_axis.vector', '_axis.vector[2]', '_axis.type', '_axis.equipment', '_axis.offset[1]', '_axis.offset_convention2'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_axis.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 379s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _scan_array_data.array_data 379s Found explicit loop category alias: sad for scan_array_data 379s Set sub_subject to diffrn_scan 379s Set sub_subject to diffrn_scan_frame 379s Set sub_subject to full_frame 379s Set sub_subject to array_data 379s Target id: _axis.offset 379s Target id: _array_structure_list.id 379s Target id: _axis.offset_convention2 379s Target id: _simple_array_axis.offset_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan.frame_id_start 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[1] 379s Target id: _diffrn_scan.number_of_scanned_axes 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[3] 379s Target id: _diffrn_detector_element.key 379s Target id: simple_data_axis 379s Set sub_subject to diffrn_scan 379s Set sub_subject to full_frame 379s Set sub_subject to diffrn_scan_simple 379s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 379s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 379s 379s frame_key = StarList([scan_id,one_frame_id]) 379s 379s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 379s 379s maxprec = 0 379s 379s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.dimension'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list.array_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 379s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 379s precedence = ciffile["_array_structure_list.precedence"][__pi2] 379s 379s maxprec = max( StarList([maxprec,precedence])) 379s 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for __pi3 in __loop_range3: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 379s 379s 379s 379s 379s 379s 379s 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __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')]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 379s 379s 379s 379s 379s Target id: _full_frame.scan_id 379s Target id: _diffrn_detector.number_of_elements 379s Found explicit loop category alias: dd for diffrn_detector 379s Target id: _diffrn_data_frame.detector_element_key 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 379s Aliases for _diffrn_detector_monolithic_element.key: [] 379s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 379s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 379s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 379s Aliases for _diffrn_detector_monolithic.id: [] 379s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 379s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 379s Aliases for _diffrn_detector.number_of_elements: [] 379s Executing function for _diffrn_detector.number_of_elements: 379s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s Function passed variables 'adscq210-sn457' 379s Can't import numerical python, this method may not work 379s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.id', '_diffrn_detector_element.key'} 379s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 379s _____________________ DicStructureTestCase.testTextFilter ______________________ 379s 379s self = 379s itemname = '_detector_axis.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_detector_axis.id' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_detector_axis.id' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_detector_axis.id' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _detector_axis.id not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s itemname = '_axis.vector_convention2' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s > s,v = self.block[itemname.lower()] 379s E KeyError: '_axis.vector_convention2' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:740: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s key = '_axis.vector_convention2' 379s 379s def __getitem__(self,key): 379s if key == "saves": 379s raise StarError("""The saves key is deprecated. Access the save block from 379s the enclosing block collection (e.g. CIF or STAR file object)""") 379s try: 379s > rawitem,is_value = self.GetFullItemValue(key) 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:428: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s self = 379s itemname = '_axis.vector_convention2' 379s 379s def GetFullItemValue(self,itemname): 379s """Return the value associated with `itemname`, and a boolean flagging whether 379s (True) or not (False) it is in a form suitable for calculation. False is 379s always returned for strings and `StarList` objects.""" 379s try: 379s s,v = self.block[itemname.lower()] 379s except KeyError: 379s > raise KeyError('Itemname %s not in datablock' % itemname) 379s E KeyError: 'Itemname _axis.vector_convention2 not in datablock' 379s 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:742: KeyError 379s 379s During handling of the above exception, another exception occurred: 379s 379s self = 379s 379s def testTextFilter(self): 379s """Test construction of a block that is filtered using a text string""" 379s start_data = self.pullbacksetup() 379s > q = start_data['_detector_axis.id'] 379s 379s TestPyCIFRW.py:1976: 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1518: in derive_item 379s cat_result = self.construct_category(the_category,cifdata,store_value=True) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1697: in construct_category 379s final_results.update(self.duplicate_datanames(cifdata,cats[0],category,key_vals = final_results[fullnewids[0]],skip_names=newids)) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1792: in duplicate_datanames 379s all_data_vals = cifdata[full_from_name] 379s /usr/lib/python3/dist-packages/CifFile/StarFile.py:433: in __getitem__ 379s new_value = self.dictionary.derive_item(key,self,store_value=self.cache_vals,allow_defaults=False) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:107: in wrapper 379s result = in_this_func(*args,**kwargs) 379s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:1551: in derive_item 379s result = pyfunc(cifdata) 379s :17: in pyfunc 379s ??? 379s _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 379s 379s __w0 = [1.0, 0.0, 0.0] 379s 379s > ??? 379s E NameError: name 'drel_runtime' is not defined 379s 379s :14: NameError 379s ----------------------------- Captured stdout call ----------------------------- 379s CIF_CORE3.0.06 is a DDLm dictionary 379s Import mode All applied to following frames 379s ['_atom_site_aniso.u_33', '_diffrn_reflns.limit_k_min', '_diffrn_orient_refln.angle_psi', '_atom_sites_cartn_transform.mat_23', '_atom_site.label_component_2', '_atom_site_aniso.b_22_su', '_atom_site_aniso.u_12_su', '_atom_sites_fract_transform.mat_12', '_geom_angle.site_symmetry_3', '_atom_site.fract_y_su', '_diffrn_refln.angle_chi', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.cromer_mann_b4', '_exptl_crystal_face.index_k', '_diffrn_refln.counts_bg_1', '_geom_torsion.atom_site_label_1', '_space_group.name_h-m_ref', '_cell.length_a', '_diffrn_refln.counts_bg_2', '_exptl_crystal_face.index_l', '_atom_site_aniso.u_12', '_atom_type.display_colour', '_reflns.limit_l_min', '_cell.length_b_su', '_diffrn_refln.angle_phi', '_diffrn_standard_refln.index_l', '_exptl_crystal_appearance.hue', '_diffrn_orient_refln.angle_phi', '_cell_measurement_refln.index_k', '_atom_type.atomic_number', '_atom_sites_fract_transform.mat_11', '_atom_sites_fract_transform.mat_23', '_model_site.symop', '_atom_site_aniso.u_22', '_atom_type.electron_count', '_atom_type.radius_bond', '_atom_site.cartn_y_su', '_reflns.limit_k_min', '_diffrn_orient_matrix.ub_32', '_cell.angle_beta_su', '_refln.index_k', '_diffrn_source.target', '_diffrn_orient_refln.angle_chi', '_diffrn_reflns_transf_matrix.23', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.31', '_diffrn_refln.index_l', '_diffrn_reflns.limit_l_max', '_diffrn_reflns_transf_matrix.32', '_geom_torsion.site_symmetry_2', '_refln.index_h', '_geom_angle.site_symmetry_1', '_diffrn_reflns.limit_h_max', '_diffrn_standard_refln.index_k', '_geom_hbond.atom_site_label_h', '_atom_site_aniso.u_23_su', '_geom_torsion.atom_site_label_3', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_atom_site.label_component_4', '_atom_site_aniso.b_23_su', '_geom_bond.atom_site_label_1', '_cell.angle_gamma_su', '_geom_contact.atom_site_label_2', '_atom_site_aniso.u_23', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.vec_3', '_diffrn_reflns_transf_matrix.11', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.dispersion_imag_mo', '_diffrn_reflns_transf_matrix.12', '_geom_bond.site_symmetry_2', '_cell.length_a_su', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_l', '_diffrn_reflns_transf_matrix.21', '_refln.index_l', '_atom_sites_cartn_transform.vec_1', '_reflns.limit_h_min', '_display_colour.red', '_cell.length_c_su', '_geom_contact.atom_site_label_1', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_psi', '_diffrn_refln.counts_net', '_display_colour.blue', '_geom_torsion.atom_site_label_2', '_atom_site.fract_x_su', '_atom_sites_cartn_transform.mat_13', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_cell.angle_gamma', '_atom_site_aniso.b_33_su', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33', '_atom_site_aniso.b_12_su', '_diffrn_orient_refln.index_k', '_geom_hbond.site_symmetry_a', '_geom_torsion.site_symmetry_3', '_cell.angle_alpha_su', '_geom_hbond.atom_site_label_a', '_geom_contact.site_symmetry_2', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns.limit_h_min', '_diffrn_refln.counts_peak', '_atom_site.label', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_matrix.ub_23', '_diffrn_refln.angle_theta', '_diffrn_orient_refln.angle_kappa', '_diffrn_reflns_transf_matrix.33', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_22', '_atom_site_aniso.u_33_su', '_diffrn_reflns.limit_l_min', '_diffrn_refln.angle_omega', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_11_su', '_atom_type_scat.hi_ang_fox_c2', '_atom_site.label_component_6', '_diffrn_reflns_transf_matrix.22', '_diffrn_orient_refln.index_h', '_atom_site_aniso.u_11', '_exptl_crystal_face.diffr_chi', '_atom_sites_cartn_transform.mat_33', '_atom_type_scat.hi_ang_fox_c1', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_matrix.ub_11', '_atom_sites_cartn_transform.mat_22', '_cell.length_c', '_diffrn_orient_refln.angle_theta', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_geom_angle.atom_site_label_3', '_display_colour.green', '_atom_site_aniso.u_13', '_model_site.display_colour', '_atom_site.label_component_5', '_diffrn_orient_matrix.ub_12', '_diffrn_refln.index_h', '_atom_site.cartn_x', '_diffrn_refln.counts_total', '_geom_hbond.atom_site_label_d', '_diffrn_refln.index_k', '_atom_site.fract_y', '_reflns.limit_l_max', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_omega', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a3', '_exptl_crystal_face.index_h', '_diffrn_reflns_transf_matrix.13', '_cell.angle_alpha', '_atom_type_scat.hi_ang_fox_c0', '_geom_torsion.site_symmetry_4', '_diffrn_reflns.limit_k_max', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.index_l', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_31', '_atom_sites_fract_transform.mat_13', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_13', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_0', '_atom_sites_fract_transform.vec_1', '_atom_site_aniso.b_11_su', '_geom_bond.site_symmetry_1', '_atom_type_scat.cromer_mann_a2', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_geom_hbond.site_symmetry_d', '_geom_bond.atom_site_label_2', '_reflns.limit_k_max', '_cell.length_b', '_atom_sites_cartn_transform.mat_31', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_13_su', '_atom_site_aniso.b_23', '_exptl_crystal_face.diffr_phi', '_atom_type.atomic_mass', '_atom_sites_cartn_transform.mat_32', '_atom_site.cartn_y', '_atom_site.cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.b_11', '_atom_site.fract_z', '_cell_measurement_refln.index_h', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_z_su', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.b_13_su', '_display_colour.hue', '_atom_sites_cartn_transform.mat_12', '_cell.angle_beta', '_atom_type.element_symbol', '_atom_type_scat.cromer_mann_a4', '_geom_angle.site_symmetry_2'] 379s TEMPL_ATTR1.4.08 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_attr.cif to cached dictionaries 379s COM_VAL1.4.05 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:[] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{} 379s Added file:///tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build/dictionaries/templ_enum.cif to cached dictionaries 379s Loopable cats:['geom_angle', 'reflns_scale', 'refln', 'citation_editor', 'space_group_wyckoff', 'publ_contact_author', 'publ_manuscript_incl_extra', 'diffrn_attenuator', 'space_group_generator', 'geom_hbond', 'geom_torsion', 'reflns_class', 'chemical_conn_bond', 'geom_bond', 'atom_type_scat', 'cell_measurement_refln', 'audit_author', 'citation_author', 'atom_site_aniso', 'publ_author', 'diffrn_radiation_wavelength', 'valence_ref', 'model_site', 'diffrn_scale_group', 'diffrn_standard_refln', 'space_group_symop', 'audit_contact_author', 'refine_ls_class', 'reflns_shell', 'diffrn_reflns_class', 'atom_type', 'journal_index', 'display_colour', 'diffrn_orient_refln', 'atom_site', 'diffrn_refln', 'geom_contact', 'citation', 'exptl_crystal_face', 'audit_link', 'chemical_conn_atom', 'publ_body', 'valence_param'] 379s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 379s Expansion cat/obj values: {('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su']} 379s Keys for categories{'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'reflns_scale': [['_reflns_scale.group_code']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_contact_author': [['_publ_contact_author.name']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'space_group_generator': [['_space_group_generator.key']], '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']], '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']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'audit_author': [['_audit_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_author': [['_publ_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'valence_ref': [['_valence_ref.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'space_group_symop': [['_space_group_symop.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'refine_ls_class': [['_refine_ls_class.code']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'journal_index': [['_journal_index.id']], 'display_colour': [['_display_colour.hue']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation': [['_citation.id']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'publ_body': [['_publ_body.label']], 'valence_param': [['_valence_param.id']]} 379s Doing full dictionary initialisation 379s Target id: _atom_type.key 379s Target id: geom_angle 379s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d1 = numpy.linalg.norm( v1) 379s 379s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s __loop_range3 = [a for a in __loop_range3 if a > j] 379s for k in __loop_range3: 379s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 379s continue 379s 379s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 379s 379s d2 = numpy.linalg.norm( v2) 379s 379s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 379s continue 379s 379s 379s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 379s 379s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 379s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 379s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _atom_site_aniso.matrix_u 379s Found explicit loop category alias: a for atom_site_aniso 379s Target id: _geom_hbond.angle_dha 379s Found explicit loop category alias: a for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_fract_transform.vector 379s Found explicit loop category alias: t for atom_sites_fract_transform 379s Target id: _atom_sites_cartn_transform.mat_23 379s Target id: _atom_type.radius_contact 379s Target id: _diffrn_orient_matrix.ubij 379s Found explicit loop category alias: o for diffrn_orient_matrix 379s Target id: _cell.reciprocal_vector_c 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_21 379s Target id: _geom_contact.distance 379s Found explicit loop category alias: c for geom_contact 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _refln.a_calc 379s Target id: _atom_sites_cartn_transform.matrix 379s Target id: _atom_site_aniso.type_symbol 379s Target id: _cell.convert_uij_to_betaij 379s Found explicit loop category alias: c for cell 379s Target id: geom_torsion 379s Syntax error at position 1410, line 169481 token =, value = 379s Surrounding text: .atom_site_label_1 = m1.label 379s .atom_site_label_2 *= m2.label 379s .atom_site_label_3 = m3.label 379s 379s Syntax error in method for geom_torsion; leaving as is 379s ("", 'SyntaxError()') 379s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 379s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 379s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 379s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 379s tok = call_errorfunc(self.errorfunc, errtoken, self) 379s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 379s r = errorfunc(token) 379s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 379s raise SyntaxError 379s None 379s Target id: _reflns_shell.d_res_limits 379s Found explicit loop category alias: s for reflns_shell 379s Target id: _atom_sites_fract_transform.matrix 379s Found explicit loop category alias: a for atom_sites_fract_transform 379s Target id: _refine_diff.density_rms 379s Target id: _refln.f_squared_meas 379s Target id: _atom_site.cartn_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _display_colour.rgb 379s Found explicit loop category alias: c for display_colour 379s Target id: _atom_site.type_symbol 379s Target id: _refine_ls.r_factor_all 379s Target id: geom_bond 379s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 379s dmin = ciffile['_geom.bond_distance_min'] 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for i in __loop_range1: 379s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for j in __loop_range2: 379s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 379s continue 379s 379s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 379s 379s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 379s continue 379s 379s 379s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 379s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 379s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 379s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s Target id: _space_group_symop.seitz_matrix 379s Target id: _atom_type_scat.dispersion 379s Found explicit loop category alias: s for atom_type_scat 379s Target id: _refln.intensity_calc 379s Target id: _atom_type_scat.cromer_mann_coeffs 379s Found explicit loop category alias: t for atom_type_scat 379s Target id: _exptl_crystal.density_diffrn 379s Target id: _refln.f_squared_calc 379s Target id: _cell.reciprocal_length_b 379s Target id: model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 379s atomlist = list() 379s __pyallitems = {'_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.refinement_flags_posn', '_atom_site.fract_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy_su', '_atom_site.B_equiv_geom_mean', '_atom_site.calc_flag', '_atom_site.refinement_flags', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_33', '_atom_site.Cartn_x', '_atom_site.description', '_atom_site.Cartn_z_su', '_atom_site.label_component_3', '_atom_site.label_component_2', '_atom_site_aniso.B_13', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33', '_atom_site.fract_y_su', '_atom_site.Cartn_x_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_adp', '_atom_site_aniso.matrix_U', '_atom_site.Wyckoff_symbol', '_atom_site.label', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_11_su', '_atom_site.label_component_0', '_atom_site.refinement_flags_occupancy', '_atom_site.occupancy', '_atom_site.restraints', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_12_su', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site.Cartn_xyz', '_atom_site.U_equiv_geom_mean_su', '_atom_site.label_component_1', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site.B_iso_or_equiv', '_atom_site.disorder_group', '_atom_site_aniso.B_11', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_22_su', '_atom_site.constraints', '_atom_site.U_equiv_geom_mean', '_atom_site.B_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site_aniso.B_11_su', '_atom_site.label_component_6', '_atom_site.Cartn_z', '_atom_site.fract_z_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.type_symbol', '_atom_site.site_symmetry_order', '_atom_site.Cartn_y', '_atom_site_aniso.U_11', '_atom_site.chemical_conn_number', '_atom_site_aniso.B_13_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_13_su', '_atom_site.label_component_5', '_atom_site_aniso.B_23_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_22', '_atom_site_aniso.B_22', '_atom_site.Cartn_y_su', '_atom_site.fract_x_su', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_33_su', '_atom_site.fract_y', '_atom_site.attached_hydrogens'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 379s 379s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 379s 379s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 379s 379s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 379s 379s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 379s 379s 379s molelist = list() 379s dmin = ciffile['_geom.bond_distance_min'] 379s m = 0 379s n = 0 379s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 379s if m1!=0: 379s continue 379s 379s m = drel_runtime.aug_add(m,1) 379s 379s n = drel_runtime.aug_add(n,1) 379s 379s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 379s 379s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 379s 379s while True: 379s connect = "no" 379s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 379s if m2!=m: 379s continue 379s 379s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 379s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range2: 379s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 379s bxyz,tran = Closest( axyz,a2,ciffile) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 379s 379s if d>dmin and d %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_atom_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 379s if type not in typelist: 379s typelist = drel_runtime.aug_append(typelist,type) 379s 379s 379s 379s for type in copy(typelist): 379s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 379s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 379s 379s 379s 379s Target id: _model_site.type_symbol 379s Target id: _cell.vector_c 379s Target id: _diffrn_orient_refln.hkl 379s Found explicit loop category alias: a for diffrn_orient_refln 379s Target id: _cell.vector_a 379s Target id: _refine_diff.density_max 379s Target id: _refln.f_meas_su 379s Target id: _cell.vector_b 379s Target id: _refln.d_spacing 379s Target id: _exptl_crystal_face.hkl 379s Found explicit loop category alias: f for exptl_crystal_face 379s Target id: _atom_site.site_symmetry_multiplicity 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_ha 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_site.tensor_beta 379s Found explicit loop category alias: a for atom_site 379s Target id: _geom_hbond.distance_dh 379s Found explicit loop category alias: g for geom_hbond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_33 379s Target id: _atom_sites_cartn_transform.mat_22 379s Target id: _geom_angle.value 379s Found explicit loop category alias: a for geom_angle 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _atom_sites_cartn_transform.mat_11 379s Target id: _refln.b_meas 379s Target id: geom_contact 379s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 379s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 379s 379s __pyallitems = {'_model_site.adp_eigen_system', '_model_site.index', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.Cartn_xyz', '_model_site.mole_index', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.type_symbol', '_model_site.radius_bond', '_model_site.display_colour'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_model_site.label'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_model_site.symop"][__pi2]!='1_555': 379s continue 379s 379s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 379s 379s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 379s 379s label = ciffile["_model_site.label"][__pi2] 379s 379s __pyallitems = {'_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.R', '_space_group_symop.T'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_space_group_symop.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for ns in __loop_range3: 379s 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]) 379s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 379s tran = list( StarList([i,j,k])) 379s bxyz = drel_runtime.drel_add(axyz,tran) 379s 379s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 379s 379s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 379s 379s if dradc: 379s continue 379s 379s 379s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 379s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 379s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 379s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s 379s Target id: _model_site.radius_bond 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Target id: _cell.volume 379s Found explicit loop category alias: c for cell 379s Target id: _cell.convert_uiso_to_uij 379s Found explicit loop category alias: c for cell 379s Target id: _cell_measurement_refln.hkl 379s Found explicit loop category alias: c for cell_measurement_refln 379s Target id: _cell.reciprocal_angle_beta 379s Found explicit loop category alias: c for cell 379s Target id: _atom_site.fract_xyz 379s Found explicit loop category alias: a for atom_site 379s Target id: _atom_type_scat.dispersion_real 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _refln.f_squared_meas_su 379s Target id: _space_group.multiplicity 379s Target id: _diffrn_reflns.limit_min 379s Found explicit loop category alias: t for diffrn_reflns 379s Target id: _cell.reciprocal_vector_a 379s Found explicit loop category alias: c for cell 379s Target id: _model_site.cartn_xyz 379s Found explicit loop category alias: m for model_site 379s Target id: _space_group_symop.rt 379s Target id: _cell.reciprocal_length_c 379s Target id: _geom_bond.distance 379s Found explicit loop category alias: b for geom_bond 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_site 379s Target id: _cell.reciprocal_metric_tensor 379s Found explicit loop category alias: c for cell 379s Target id: _cell.atomic_mass 379s Target id: _cell.reciprocal_angle_gamma 379s Found explicit loop category alias: c for cell 379s Target id: _atom_type.number_in_cell 379s Found explicit loop category alias: t for atom_type 379s Target id: _space_group_symop.t 379s Target id: _refln.f_complex 379s Found explicit loop category alias: r for refln 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type_scat 379s Target id: _refln.form_factor_table 379s Found explicit loop category alias: r for refln 379s Target id: _cell.orthogonal_matrix 379s Found explicit loop category alias: c for cell 379s Target id: _atom_sites_cartn_transform.mat_31 379s Target id: _atom_type_scat.dispersion_imag 379s Found explicit loop category alias: q for atom_type_scat 379s Target id: _space_group.crystal_system 379s Target id: _atom_sites_cartn_transform.mat_32 379s Target id: _exptl_crystal.colour 379s Target id: _refine_ls.f_calc_precision 379s Target id: _cell.reciprocal_vector_b 379s Found explicit loop category alias: c for cell 379s Target id: _cell.reciprocal_orthogonal_matrix 379s Target id: _model_site.adp_eigen_system 379s Target id: _space_group_symop.id 379s Target id: _model_site.adp_matrix_beta 379s Found explicit loop category alias: m for model_site 379s Set sub_subject to atom_site 379s Set sub_subject to space_group_symop 379s Target id: _exptl_crystal.f_000 379s Target id: _refln.hkl 379s Found explicit loop category alias: r for refln 379s Target id: _atom_sites_cartn_transform.mat_12 379s Target id: _model_site.radius_contact 379s Found explicit loop category alias: m for model_site 379s Found category used as item tag: subscribing 379s Set sub_subject to atom_type 379s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 379s 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 }"] 379s 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 }"] 379s 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 }'] 379s 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 }"] 379s 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 }'] 379s 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 }'] 379s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 379s def AtomType (s,ciffile): 379s m = len( s) 379s n = 1 379s 379s if m>1 and s[1] not in '0123456789': 379s n = 2 379s 379s 379s if m>2 and s[2] in '+-': 379s n = 3 379s 379s 379s if m>3 and s[3] in '+-': 379s n = 4 379s 379s 379s AtomType = s[0:n] 379s 379s 379s return AtomType 379s 379s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 379s def Symop (n,t,ciffile): 379s d = drel_runtime.drel_add(t,5) 379s 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])) 379s 379s 379s return Symop 379s 379s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 379s def SymLat (s,ciffile): 379s if s[0]==' ': 379s v = StarList([5,5,5]) 379s 379s else: 379s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 379s 379s SymLat = numpy.subtract(v,5) 379s 379s 379s return SymLat 379s 379s Set sub_subject to space_group_symop 379s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 379s def SymEquiv (c,x,ciffile): 379s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 379s 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)) 379s 379s 379s return SymEquiv 379s 379s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 379s def SymKey (s,ciffile): 379s if s=='.': 379s n = 1 379s 379s else: 379s n = int( s[0]) 379s 379s SymKey = n 379s 379s 379s return SymKey 379s 379s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 379s def SeitzFromJones (j,ciffile): 379s joneschrs = "123456xyz/,+- " 379s 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') 379s 379s axis = 0 379s 379s sign = 1 379s 379s inum = 0 379s 379s for i in range(0,numpy.subtract(len( j),1)+1,1): 379s c = j[i] 379s if c not in joneschrs: 379s print( 'illegal char in symmetry xyz') 379s 379s 379s if c==' ': 379s continue 379s 379s 379s if c==',': 379s axis = drel_runtime.aug_add(axis,1) 379s inum = 0 379s 379s sign = 1 379s 379s 379s elif c=='+': 379s sign = drel_runtime.drel_dot(+1,1) 379s 379s elif c=='-': 379s sign = drel_runtime.drel_dot(-1,1) 379s 379s elif c=='x': 379s s[axis,0] = sign 379s 379s elif c=='y': 379s s[axis,1] = sign 379s 379s elif c=='z': 379s s[axis,2] = sign 379s 379s else: 379s if inum==0: 379s m = int( c) 379s 379s if inum==1 and c!='/': 379s print( 'illegal num in symmetry xyz') 379s 379s 379s if inum==2: 379s n = int( c) 379s if n==5: 379s print( 'illegal translation in symmetry xyz') 379s 379s 379s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 379s 379s sign = 1 379s 379s 379s 379s inum = drel_runtime.aug_add(inum,1) 379s 379s 379s 379s 379s 379s SeitzFromJones = s 379s 379s 379s return SeitzFromJones 379s 379s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 379s def Closest (v,w,ciffile): 379s d = numpy.subtract(v,w) 379s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 379s 379s Closest = list( [drel_runtime.drel_add(v,t),t]) 379s 379s 379s return Closest 379s 379s demo_dic0.1.1 is a DDLm dictionary 379s Import mode All applied to following frames 379s [] 379s Loopable cats:['diffrn_radiation', 'goniometer_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'array_structure', 'array_structure_list_section', 'diffrn_detector_axis', 'array_data', 'diffrn_scan', 'diffrn_refln', 'diffrn_measurement', 'diffrn_detector_element', 'diffrn_scan_axis', 'diffrn_scan_simple_frames', 'array_structure_list_axis', 'diffrn_detector_monolithic_element', 'diffrn_data_frame', 'diffrn_radiation_wavelength', 'diffrn_scan_frame', 'diffrn_detector_monolithic', 'scan_array_data', 'simple_array_axis', 'diffrn_detector', 'array_intensities', 'axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'simple_data_axis', 'diffrn_scan_simple', 'array_element_size', 'detector_axis'] 379s Expansion list:{} 379s Expansion cat/obj values: {} 379s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_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']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_intensities': [['_array_intensities.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], '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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'detector_axis': [['_detector_axis.id']]} 379s Doing full dictionary initialisation 379s Target id: _diffrn_detector_monolithic_element.key 379s Target id: _full_frame.frame_id 379s Target id: _axis.vector 379s Target id: _diffrn_scan.number_of_detectors 379s Target id: _diffrn_data_frame.key 379s Found explicit loop category alias: ddf for diffrn_data_frame 379s Target id: _axis.vector_convention2 379s Target id: _diffrn_scan_frame.key 379s Target id: array_data 379s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.element_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 379s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _simple_array_axis.vector_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan_axis.key 379s Target id: diffrn_scan_simple_frames 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 379s __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)]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 379s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 379s __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))])]}) 379s 379s 379s 379s 379s Target id: _diffrn_scan_simple.axis_id 379s Found explicit loop category alias: dss for diffrn_scan_simple 379s Target id: _diffrn_scan_simple_frames.id 379s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 379s Target id: _axis.vector[2] 379s Target id: _axis.key 379s Target id: _array_structure_list_axis.id 379s Target id: diffrn_scan_frame 379s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 379s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 379s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 379s 379s 379s 379s Target id: scan_array_data 379s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 379s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 379s 379s 379s 379s Target id: _full_frame.id 379s Target id: simple_array_axis 379s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 379s seen_sets = list() 379s seen_axes = list() 379s coupled_sets = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 379s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 379s 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 379s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s else: 379s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 379s 379s 379s 379s coupled_axes = list() 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 379s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 379s 379s 379s __pyallitems = {'_axis.rotation_axis', '_axis.equipment_component', '_axis.offset[2]', '_axis.vector_convention2', '_axis.vector[1]', '_axis.offset[3]', '_axis.system', '_axis.key', '_axis.id', '_axis.offset', '_axis.vector[3]', '_axis.rotation', '_axis.depends_on', '_axis.vector', '_axis.vector[2]', '_axis.type', '_axis.equipment', '_axis.offset[1]', '_axis.offset_convention2'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_axis.id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 379s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 379s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 379s 379s 379s 379s 379s Target id: _scan_array_data.array_data 379s Found explicit loop category alias: sad for scan_array_data 379s Set sub_subject to diffrn_scan 379s Set sub_subject to diffrn_scan_frame 379s Set sub_subject to full_frame 379s Set sub_subject to array_data 379s Target id: _axis.offset 379s Target id: _array_structure_list.id 379s Target id: _axis.offset_convention2 379s Target id: _simple_array_axis.offset_convention2 379s Found explicit loop category alias: saa for simple_array_axis 379s Target id: _diffrn_scan.frame_id_start 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[1] 379s Target id: _diffrn_scan.number_of_scanned_axes 379s Found explicit loop category alias: ds for diffrn_scan 379s Target id: _axis.vector[3] 379s Target id: _diffrn_detector_element.key 379s Target id: simple_data_axis 379s Set sub_subject to diffrn_scan 379s Set sub_subject to full_frame 379s Set sub_subject to diffrn_scan_simple 379s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 379s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_scan_array_data.scan_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range1 = range(len(ciffile[__pycitems[0]])) 379s for __pi1 in __loop_range1: 379s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 379s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 379s 379s frame_key = StarList([scan_id,one_frame_id]) 379s 379s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 379s 379s maxprec = 0 379s 379s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.dimension'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list.array_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range2 = range(len(ciffile[__pycitems[0]])) 379s for __pi2 in __loop_range2: 379s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 379s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 379s precedence = ciffile["_array_structure_list.precedence"][__pi2] 379s 379s maxprec = max( StarList([maxprec,precedence])) 379s 379s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.variant', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_displacement'} 379s print('names in cat = %s' % repr(__pyallitems)) 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('names in cat -> %s' % repr(__pycitems)) 379s if len(__pycitems)==0: 379s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 379s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 379s print('After category creation, names in cat ->' + repr(__pycitems)) 379s 379s __loop_range3 = range(len(ciffile[__pycitems[0]])) 379s for __pi3 in __loop_range3: 379s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 379s 379s 379s 379s 379s 379s 379s 379s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 379s __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')]}) 379s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 379s 379s 379s 379s 379s Target id: _full_frame.scan_id 379s Target id: _diffrn_detector.number_of_elements 379s Found explicit loop category alias: dd for diffrn_detector 379s Target id: _diffrn_data_frame.detector_element_key 379s All recursive calls will set allow_defaults to False 379s Recursion watch: call stack: ['_detector_axis.id'] 379s Aliases for _detector_axis.id: [] 379s **Now constructing category detector_axis using DDLm attributes** 379s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 379s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 379s Aliases for _axis.key: [] 379s Executing function for _axis.key: 379s _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'] 379s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 379s Function passed variables 'goniometer_phi' 'goniometer' 379s Can't import numerical python, this method may not work 379s Function passed variables 'source' 'source' 379s Can't import numerical python, this method may not work 379s Function passed variables 'gravity' 'gravity' 379s Can't import numerical python, this method may not work 379s Function passed variables 'detector_z' 'detector' 379s Can't import numerical python, this method may not work 379s Function passed variables 'detector_y' 'detector' 379s Can't import numerical python, this method may not work 379s Function passed variables 'detector_x' 'detector' 379s Can't import numerical python, this method may not work 379s Function passed variables 'detector_pitch' 'detector' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element_x' 'detector' 379s Can't import numerical python, this method may not work 379s Function passed variables 'element_y' 'detector' 379s Can't import numerical python, this method may not work 379s Adding _axis.key, found pre-existing names: ['_axis.equipment', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[2]', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id'] 379s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 379s _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']] 379s 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']} 379s 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']] 379s Source dataname set: {'offset', 'offset_1', 'vector_1', 'vector_3', 'depends_on', 'vector_convention2', 'vector_2', 'equipment_component', 'rotation', 'type', 'offset_2', 'equipment', 'id', 'vector', 'rotation_axis', 'key', 'offset_3', 'system', 'offset_convention2'} 379s Target dataname set: {'id', 'vector', 'type', 'offset', 'vector_convention2'} 379s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'offset', 'vector_convention2'} 379s _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']] 379s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 379s Aliases for _axis.vector: [] 379s Executing function for _axis.vector: 379s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 379s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 379s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 379s Function passed variables 1.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 1.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 -1.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 -1.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 1.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 1.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 1.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 1.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 1.0 0.0 379s Can't import numerical python, this method may not work 379s Adding _axis.vector, found pre-existing names: ['_axis.equipment', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[2]', '_axis.key', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id'] 379s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 379s _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]] 379s 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']} 379s 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]] 379s _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']] 379s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 379s _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']] 379s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 379s Aliases for _axis.offset: [] 379s Executing function for _axis.offset: 379s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 379s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 379s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables -105.108 107.865 0.0 379s Can't import numerical python, this method may not work 379s Function passed variables 0.0 0.0 0.0 379s Can't import numerical python, this method may not work 379s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.equipment', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[2]', '_axis.key', '_axis.depends_on', '_axis.type', '_axis.offset[1]', '_axis.vector[1]', '_axis.vector[3]', '_axis.id'] 379s _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]] 379s _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]] 379s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 379s 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]] 379s _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']] 379s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 379s Aliases for _axis.vector_convention2: [] 379s Executing function for _axis.vector_convention2: 379s _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]] 379s Function passed variables [1.0, 0.0, 0.0] 379s Can't import numerical python, this method may not work 379s =========================== short test summary info ============================ 379s FAILED TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness - ImportError:... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut - AttributeErro... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testBadBeginning - AttributeError: ... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame - AttributeError:... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testDupName - AttributeError: 'Scan... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyDict - AttributeError: 'Sc... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut - AttributeErr... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testFirstBlock - AttributeError: 'S... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testGetLoopData - AttributeError: '... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testItemChange - AttributeError: 'S... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut - AttributeErro... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut - AttributeError:... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut - AttributeErro... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testNumberInOut - AttributeError: '... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead - AttributeError... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol - AttributeError... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace - AttributeError... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter - AttributeError... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testStringInOut - AttributeError: '... 379s FAILED TestPyCIFRW.py::FileWriteTestCase::testWrongLoop - AttributeError: 'Sc... 379s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray - ImportError: Err... 379s FAILED TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop - ImportError: Erro... 379s FAILED TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion - AssertionErr... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias - NameError: name 'd... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod - NameError: name ... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testCellVolume - NameError: name 'dre... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testDensity - UnboundLocalError: cann... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testEigenSystem - ValueError: No key ... 379s FAILED TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias - NameError: name '... 379s FAILED TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter - NameError: n... 379s FAILED TestPyCIFRW.py::DicStructureTestCase::testMultiPullback - NameError: n... 379s FAILED TestPyCIFRW.py::DicStructureTestCase::testPullBack - NameError: name '... 379s FAILED TestPyCIFRW.py::DicStructureTestCase::testTextFilter - NameError: name... 379s ======= 33 failed, 146 passed, 1 skipped, 2 xfailed in 113.17s (0:01:53) ======= 379s E: pybuild pybuild:389: test: plugin distutils failed with: exit code=1: cd /tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 379s I: pybuild base:311: cd /tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 379s ============================= test session starts ============================== 379s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 379s cachedir: .pytest_cache 379s rootdir: /tmp/autopkgtest.q9G4R8/autopkgtest_tmp/build 379s plugins: typeguard-4.4.1 379s collecting ... collected 182 items 379s 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 379s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 379s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 379s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 379s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 379s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 379s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 379s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 379s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 379s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 379s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 379s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 379s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 379s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 379s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 379s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 379s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 379s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 379s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 379s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 379s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 379s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 379s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 379s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 379s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 379s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 379s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 379s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 379s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 379s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 379s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 379s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 379s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 379s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 379s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 379s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 379s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 379s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 379s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 379s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 379s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 379s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 379s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 379s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 379s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 379s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 379s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 379s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 379s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 379s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 379s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 379s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 379s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 379s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 379s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 379s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 379s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 379s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 379s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 379s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 379s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 379s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 380s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 380s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 380s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 380s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 380s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 380s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 380s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 380s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 380s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 380s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 380s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 380s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 380s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 380s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 380s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 380s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 380s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 380s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 380s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 380s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 380s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 380s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 380s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 380s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 380s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 380s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 380s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 380s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 380s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 380s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 380s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 380s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 380s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 384s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 389s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 393s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 394s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 394s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 394s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 394s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 394s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 394s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 394s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 394s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 395s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 395s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 395s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 395s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 395s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 395s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 395s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 396s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 396s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 396s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 396s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 396s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 396s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 396s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 396s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 396s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 396s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 397s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 398s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 398s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 399s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 399s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 400s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 401s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 401s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 402s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 402s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 403s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 403s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 404s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 404s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 405s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 405s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 407s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 411s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 414s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 417s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 419s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 422s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 425s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 428s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 431s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 434s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 436s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 439s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 441s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 441s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 444s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 446s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 449s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 452s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 455s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 458s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 460s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 463s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 466s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 469s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 473s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 475s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 479s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 481s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 484s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 484s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 484s 484s =============================== warnings summary =============================== 484s TestPyCIFRW.py: 18 warnings 484s :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. 484s 484s TestPyCIFRW.py: 10196 warnings 484s /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. 484s return numpy.matrix(input_arg),True 484s 484s TestPyCIFRW.py: 4975 warnings 484s /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. 484s return matrix(data, dtype=dtype, copy=False) 484s 484s TestPyCIFRW.py: 20 warnings 484s :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. 484s 484s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 484s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 105.61s (0:01:45) ===== 485s pybuild-autopkgtest: error: pybuild --autopkgtest --test-pytest -i python{version} -p "3.13 3.12" returned exit code 13 485s make: *** [/tmp/K66pZD1fH0/run:4: pybuild-autopkgtest] Error 25 485s pybuild-autopkgtest: error: /tmp/K66pZD1fH0/run pybuild-autopkgtest returned exit code 2 485s autopkgtest [09:35:30]: test pybuild-autopkgtest: -----------------------] 486s autopkgtest [09:35:31]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 486s pybuild-autopkgtest FAIL non-zero exit status 25 490s autopkgtest [09:35:35]: @@@@@@@@@@@@@@@@@@@@ summary 490s command1 PASS 490s pybuild-autopkgtest FAIL non-zero exit status 25 502s nova [W] Skipping flock in bos03-arm64 502s Creating nova instance adt-plucky-arm64-pycifrw-20241113-092725-juju-7f2275-prod-proposed-migration-environment-15-95fda5d9-7c44-480d-8f1d-e438ba05bd40 from image adt/ubuntu-plucky-arm64-server-20241113.img (UUID 2d7760e6-2439-4200-89d6-5ed33e5c6330)...